Publications

2022

Kirana Widyastuti, Romain Reuillon, Paul Chapron, Wildan Abdussalam, Darmae Nasir, Mark E. Harrison, Helen Morrogh-Bernard, Muhammad Ali Imron, Uta Berger, Assessing the impact of forest structure disturbances on the arboreal movement and energetics of orangutans—An agent-based modeling approach. Front. Ecol. Evol. 10:983337. (2022)

M. Schörner, B. B. L. Witte, A. D. Baczewski, A. Cangi, R. Redmer, Ab initio study of shock-compressed copper. Phys. Rev. B 106, 054304 (2022)

M. Böhme, Z. A. Moldabekov, J. Vorberger, T. Dornheim, Static Electronic Density Response of Warm Dense Hydrogen: Ab Initio Path Integral Monte Carlo Simulations. Phys. Rev. Lett. 129, 066402 (2022)

T. Dornheim, J. Vorberger, Z. A. Moldabekov, P. Tolias, Spin-resolved density response of the warm dense electron gas. Phys. Rev. Research 4, 033018 (2022)

G. S. Markomanolis, A. Alpay, J. Young, M. Klemm, N. Malaya, A. Esposito, J. Heikonen, S. Bastrakov, A. Debus, T. Kluge, K. Steiniger, J. Stephan, R. Widera, M. Bussmann, Evaluating GPU Programming Models for the LUMI Supercomputer. LNCS, volume 13214 (2022)

R. Li, V. Sharma, S. Thangamani, A. Yakimovich, Open-Source Biomedical Image Analysis Models: A Meta-Analysis and Continuous Survey. Front. Bioinform. (2022)

T. Dornheim, P. Tolias, Z. A. Moldabekov, A. Cangi, J. Vorberger, Effective electronic forces and potentials from ab initio path integral Monte Carlo simulations. J. Chem. Phys. 156, 244113 (2022)

F. Lucco Castello, P. Tolias, T. Dornheim, Classical bridge functions in classical and quantum plasma liquids. EPL 138 44003 (2022)

J. Kelling, S. Bastrakov, A. Debus, T. Kluge, M. Leinhauser, R. Pausch, K. Steiniger, J. Stephan, R. Widera, J. Young, M. Bussmann, S. Chandrasekaran, G. Juckeland, Challenges Porting a C++ Template-Metaprogramming Abstraction Layer to Directive-based Offloading. LNPSE,volume 13194 (2022)

A. Zhuk, V. Shulga, Effect of medium on fundamental interactions in gravity and condensed matter. Frontiers in Physics, 10 (2022)

E. Canay, M. Eingorn, A. McLaughlin II, A. S. Arapoglu, A. Zhuk, Effect of peculiar velocities of inhomogeneities on the shape of gravitational potential in spatially curved
universe.
Phys. Lett. B 831 (2022)

Z. Moldabekov, J. Vorberger , T. Dornheim, Density Functional Theory Perspective on the Nonlinear Response of Correlated Electrons across Temperature Regimes. Chem. Theory Comput. (2022)

T. Callow, S. B. Hansen, E. Kraisler, A. Cangi, First-principles derivation and properties of density-functional average-atom models. Phys. Rev. Research 4, 023055 (2022)

L. Fiedler, K. Shah, M. Bussmann, A. Cangi, Deep dive into machine learning density functional theory for materials science and chemistry. Phys. Rev. Materials 6, 040301 (2022)

E. P. Medici, S. Mezzini, C. H. Fleming, J. M. Calabrese, M. J. Noonan, Movement ecology of vulnerable lowland tapirs between areas of varying human disturbance. Mov Ecol 10, 14 (2022)

D. Konar, S. Bhattacharyya, S. Dey, B. K. Panigrahi, Optimized activation for quantum-inspired self-supervised neural network based fully automated brain lesion segmentation. Appl Intell (2022)

T. Callow, B. Pearce, N. Gidopoulos, Density functionals with spin-density accuracy for open shells. J. Chem. Phys. 156 (2022)

M. D. Jones, B. M. Marshall, S. N. Smith, M. Crane, I. Silva, T. Artchawakom, P. Suwanwaree, S. Waengsothorn, W. Wüster, M. Goode, C. T. Strine, How do King Cobras move across a major highway? Unintentional wildlife crossing structures may facilitate movement. Ecology and Evolution (2022)

C. H. Fleming, I. Deznabi,S. Alavi, M. C. Crofoot, B. T. Hirsch, E. P. Medici, M. J. Noonan, R. Kays, W. F. Fagan, D. Sheldon, J. M. Calabrese, Population-level inference for home-range areas. Methods in Ecology and Evolution (2022)

J. M. Alston, M. E. Dillon, D. A. Keinath, I. M. Abernethy, J.R. Goheen, Daily torpor reduces the energetic consequences of microhabitat selection for a widespread bat. Ecology (2022)

B.M. Gruber, G. Amadio, J. Blomer, A. Matthes, R. Widera, M. Bussmann, LLAMA: The low-level abstraction for memory access. Softw Pract Exper. (2022)

E. Galimov, A. Yakimovich, A tandem segmentation-classification approach for the localization of morphological predictors of C. elegans lifespan and motility, Aging (2022)

G. Su, P. A. Tedesco, A. Toussaint, S. Villéger, S. Brosse, Contemporary environment and historical legacy explain functional diversity of freshwater fishes in the world rivers, Global Ecology and Biogeography, 00, 1– 14 (2022)

Z. A. Moldabekov, T. Dornheim, G. Gregori, F. Graziani, M. Bonitz, A. Cangi, Towards a quantum fluid theory of correlated many-fermion systems from first principles, SciPost Phys. 12, (2022)

S. Maddu, D. Sturm, C. L. Müller, I. F. Sbalzarini, Inverse Dirichlet weighting enables reliable training of physics informed neural networks, Mach. Learn.: Sci. Technol. 3 (2022)

K. Fan, R. Dhammapala, K. Harrington, R. Lamastro, B. Lamb, Y. Lee, Development of a Machine Learning Approach for Local-Scale Ozone Forecasting: Application to Kennewick, WA. Front. Big Data 5:781309 (2022)

A. Yakimovich, Sequencing meets machine learning to fight emerging pathogens: A preview. Patterns, Volume 3, Issue 2 (2022)

J. M. Calabrese, J. Demers, How optimal allocation of limited testing capacity changes epidemic dynamics. Journal of Theoretical Biology, Volume 538 (2022)

T. Dornheim, J. Vorberger, Z. A. Moldabekov, M. Bonitz, Nonlinear interaction of external perturbations in warm dense matter. Contributions to Plasma Physics (2022)

M. Leinhauser, R. Widera, S. Bastrakov, A. Debus, M. Bussmann, S. Chandrasekaran, Metrics and Design of an Instruction Roofline Model for AMD GPUs. ACM Trans. Parallel Comput. 9, 1, Article 1 (2022)

S. Nikolov, J. Tranchida, K. Ramakrishna, M. Lokamani, A. Cangi & M. A. Wood, Dissociating the phononic, magnetic and electronic contributions to thermal conductivity: a computational study in alpha-iron. Journal of Materials Science (2022)

I. Göthel, C. Bernert, M. Bussmann, M. Garten, T. Miethlinger, M. Rehwald, K. Zeil, T. Ziegler, T. E Cowan, U. Schramm, Optimized laser ion acceleration at the relativistic critical density surface. Plasma Phys. Control. Fusion in press (2022)

J. Alston, C. G. Reed, L. M. Khasoha, B. R. P. Brown, G. Busienei, N. Carlson, T. C. Coverdale, M. Dudenhoeffer, M. A. Dyck, J. Ekeno, A. A. Hassan, et al., Ecological consequences of large herbivore exclusion in an African savanna: 12 years of data from the UHURU experiment. Ecology. Accepted Author Manuscript e3649. (2022)

S. Chandra, M. K. Gourisaria, GM Harshvardhan, D. Konar, et al., Prolificacy Assessment of Spermatozoan via state-of-the-art Deep Learning Frameworks. IEEE Access (2022)

Z. A. Moldabekov, T. Dornheim, J. Vorberger, A. Cangi, Benchmarking exchange-correlation functionals in the spin-polarized inhomogeneous electron gas under warm dense conditions. Phys. Rev. B 105, 035134 (2022)

O. Zarini, J. C. Cabadağ, Y. Chang, A. Köhler, T. Kurz, S. Schöbel, W. Seidel, M. Bussmann, U. Schramm, A. Irman, A. Debus, Multioctave high-dynamic range optical spectrometer for single-pulse, longitudinal characterization of ultrashort electron bunches. Phys. Rev. Accel. Beams 25, 012801 (2022)

Z. A. Moldabekov, T. Dornheim, A. Cangi, Thermal excitation signals in the inhomogeneous warm dense electron gas. Sci Rep 12, 1093 (2022).

F. Graziani, Z. A. Moldabekov, B. Olson, M. Bonitz, Shock physics in warm dense matter: A quantum hydrodynamics perspective. Contributions to Plasma Physics 2022, e202100170 (2022)

T. Dornheim, Z. A. Moldabekov, J. Vorberger, B. Militzer, Path integral Monte Carlo approach to the structural properties and collective excitations of liquid 3He without fixed nodes. Sci Rep 12, 708 (2022)

2021

M. Crane, I. Silva, M. J. Grainger, G. A. Gale, Limitations and gaps in global bat wing morphology trait data, Mammal Rev. (2021)

H. B. M. Wells, R. D. Crego, Ø. H. Opedal, L. M. Khasoha, J. M. Alston, et al. Experimental evidence that effects of megaherbivores on mesoherbivore space use are influenced by species’ traits, Journal of Animal Ecology, 90 (2021)

H. Abramowicz, U. Acosta, M. Altarelli, et al. Conceptual design report for the LUXE experiment, The European Physical Journal Special Topics volume 230 (2021)

L. Gaus, L. Bischoff, M. Bussmann, et al. Probing ultrafast laser plasma processes inside solids with resonant small-angle x-ray scattering. Phys. Rev. Research 3, 043194 (2021)

I. Silva, C. H. Fleming, M. J. Noonan, J. Alston, C. Folta, W. F. Fagan, J. M. Calabrese, Autocorrelation-informed home range estimation: A review and practical guide. Methods in Ecology and Evolution. 00, 1– 11. (2021)

A. I. Titov, U. Hernandez Acosta, B. Kämpfer, Positron energy distribution in a factorized trident process. Phys. Rev. A 104, 062811 (2021)

Z. Moldabekov, Y. K. Aldakul, N. K. Bastykova, S. Sundar, A. Cangi, Higher harmonics in complex plasmas with alternating screening. Phys. Rev. Research 3, 043187 (2021)

T. Dornheim, J. Vorberger, B. Militzer, Z. Moldabekov, Momentum distribution of the uniform electron gas at finite temperature: Effects of spin polarization. Phys. Rev. E 104, 055206 (2021)

J. P. Couperus Cabadağ, M. Bussmann, et al., Gas-dynamic density downramp injection in a beam-driven plasma wakefield accelerator. Phys. Rev. Research 3, L042005 (2021)

P. Tolias, F. Lucco Castello, T. Dornheim, Integral equation theory based dielectric scheme for strongly coupled electron liquids. J. Chem. Phys. 155, 134115 (2021)

Z. Moldabekov, T. Dornheim, M. Böhme, J. Vorberger, A. Cangi, The relevance of electronic perturbations in the warm dense electron gas. J. Chem. Phys. 155, 124116 (2021)

L. Wan, A. Huebl, J. Gu, F. Poeschel, et al., Improving I/O Performance for Exascale Applications through Online Data Layout Reorganization. IEEE Transactions on Parallel and Distributed Systems, vol 33, issue 4 (2021)

S. Nikolov, M. A. Wood, A. Cangi, J. B. Maillet, M. C. Marinica, A. P. Thompson, M. P. Desjarlais, J. Tranchida, Data-driven magneto-elastic predictions with scalable classical spin-lattice dynamics. npj Comput Mater 7, 153 (2021)

A. Koehler, R. Pausch, M. Bussmann, J. P. Couperus Cabadağ, A. Debus, J. M. Krämer, S. Schöbel, O. Zarini, U. Schramm, and A. Irman, Restoring betatron phase coherence in a beam-loaded laser-wakefield accelerator. Phys. Rev. Accel. Beams 24, 091302 (2021)

U. Hernandez Acosta, A. I. Titov, B. Kämpfer, Rise and fall of laser-intensity effects in spectrally resolved Compton process. New J. Phys., 23 095008 (2021)

T. Dornheim, M. Böhme, Z. A. Moldabekov, J. Vorberger, M. Bonitz, Density Response of the Warm Dense Electron Gas beyond Linear Response Theory: Excitation of Harmonics. Phys. Rev. Research 3, 033231 (2021)

T. Dornheim, J. Vorberger, Z. A. Moldabekov, Nonlinear electronic density response of the ferromagnetic uniform electron gas at warm dense matter conditions. Contributions to Plasma Physics, e202100098 (2021)

T. Dornheim, J. Vorberger, Z. A. Moldabekov, Nonlinear Density Response and Higher Order Correlation Functions in Warm Dense Matter. J. Phys. Soc. Jpn. 90, 104002 (2021)

L. Schüler, J. M. Calabrese, S. Attinger, Data driven high resolution modeling and spatial analyses of the COVID-19 pandemic in Germany. PLoS ONE 16(8): e0254660 (2021)

T. Dornheim, Z. A. Moldabekov, J. Vorberger, Nonlinear density response from imaginary-time correlation functions: Ab initio path integral Monte Carlo simulations of the warm dense electron gas. J. Chem. Phys. 155, 054110 (2021)

E. Hirschmann, M. Butterling, U. Hernandez Acosta, M.O. Liedke, A.G. Attallah, P. Petring, M. Görler, R. Krause-Rehberg and A. Wagner, A new system for real-time data acquisition and pulse parameterization for digital positron annihilation lifetime spectrometers with high repetition rates. JINST 16 P08001 (2021)

K. Voigt, M. Zhang, K. Ramakrishna, A. Amouretti, K. Appel, E. Brambrink, V. Cerantola, D. Chekrygina, T. Döppner, R. W. Falcone, K. Falk, L. B. Fletcher, D. O. Gericke, S. Göde, M. Harmand, N. J. Hartley, S. P. Hau-Riege, L. G. Huang, O. S. Humphries, M. Lokamani, M. Makita, A. Pelka, C. Prescher, A. K. Schuster, M. Šmíd, T. Toncian, J. Vorberger, U. Zastrau, T. R. Preston, and D. Kraus, Demonstration of an x-ray Raman spectroscopy setup to study warm dense carbon at the high energy density instrument of European XFEL. Physics of Plasmas 28, 082701 (2021)

T. Dornheim, Fermion sign problem in path integral Monte Carlo simulations: grand-canonical ensemble. J. Phys. A: Math. Theor. 54 335001 (2021)

S. Ghosh, A. Senapati, A. Mishra, J. Chattopadhyay, S. K. Dana, C. Hens, D. Ghosh, Reservoir computing on epidemic spreading: A case study on COVID-19 cases. Phys. Rev. E 104, 014308 (2021)

S. Ghosh, A. Senapati, J. Chattopadhyay, C. Hens, D. Ghosh, Optimal test-kit-based intervention strategy of epidemic spreading in heterogeneous complex networks. Chaos 31, 071101 (2021)

M. Crane, I. Silva, B. M. Marshall, C. T. Strine, Lots of movement, little progress: a review of reptile home range literature. PeerJ 9:e11742 (2021)

N. Ahmadiniaz, M. Bussmann, T. E. Cowan, A. Debus, T. Kluge, and R. Schützhold, Observability of Coulomb-assisted quantum vacuum birefringence. Phys. Rev. D 104, L011902 (2021)

W. Eschen, S. Wang, C. Liu, R. Klas, M. Steinert, S. Yulin, H. Meißner, M. Bussmann, T. Pertsch, J. Limpert & J. Rothhardt,  Towards attosecond imaging at the nanoscale using broadband holography-assisted coherent imaging in the extreme ultraviolet. Communications Physics volume 4, 154 (2021)

J. A. Ellis, L. Fiedler, G. A. Popoola, N. A. Modine, J. A. Stephens, A. P. Thompson, A. Cangi, and S. Rajamanickam, Accelerating finite-temperature Kohn-Sham density functional theory with deep neural networks. Phys. Rev. B 104, 035120 (2021)

T. Kurz, T. Heinemann, M. F. Gilljohann, Y. Y. Chang, J. P. Couperus Cabadağ, A. Debus, O. Kononenko, R. Pausch, S. Schöbel, R. W. Assmann, M. Bussmann, H. Ding, J. Götzfried, A. Köhler, G. Raj, S. Schindler, K. Steiniger, O. Zarini, S. Corde, A. Döpp, B. Hidding, S. Karsch, U. Schramm, A. Martinez de la Ossa & A. Irman, Demonstration of a compact plasma accelerator powered by laser-accelerated electron beams. Nature Communications volume 12, 2895 (2021)

T. Dornheim, M. Böhme, B. Militzer, J. Vorberger, Ab initio path integral Monte Carlo approach to the momentum distribution of the uniform electron gas at finite temperature without fixed nodes. Phys. Rev. B 103, 205142 (2021)

K. Hunger, T. Schoof, T. Dornheim, M. Bonitz, and A. Filinov: Momentum distribution function and short-range correlations of the warm dense electron gas: Ab initio quantum Monte Carlo results. Phys. Rev. E 103, 053204 (2021)

A. Senapati, S. Rana, T. Das, J. Chattopadhyay: Impact of intervention on the spread of COVID-19 in India: A model based study. J. of Theoretical Biology
Volume 523, 110711 (2021)

T. Dornheim, J. Vorberger: Overcoming finite-size effects in electronic structure simulations at extreme conditions. J. Chem. Phys. 154, 144103 (2021)

G. Massacrier, M. Böhme, J. Vorberger, F. Soubiran, and B. Militzer: Reconciling ionization energies and band gaps of warm dense matter derived with ab initio simulations and average atom models. Phys. Rev. Research 3, 023026 (2021)

T. Dornheim, Z. A. Moldabekov, A. Cangi: A Machine-Learning Surrogate Model for ab initio Electronic Correlations at Extreme Conditions, accepted at the Deep Learning for Simulation (simDL) Workshop (2021)

M. J. Noonan, R. Martinez‐Garcia, G. H. Davis, C. H. Fleming, J. M. Calabrese et al.: Estimating encounter location distributions from animal tracking data. Methods Ecol Evol. (2021)

T. Dornheim, Z. A. Moldabekov, and P. Tolias:Analytical representation of the local field correction of the uniform electron gas within the effective static approximation. Phys. Rev. B 103, 165102 (2021)

C. Arshadi, U. Günther, M. Eddison, K. Harrington, T. Ferreira: SNT: A Unifying Toolbox for Quantification of Neuronal Anatomy. Nature Methods (2021)

K. Ramakrishna, A. Cangi, T. Dornheim, A. Baczewski, J. Vorberger: First-principles modeling of plasmons in aluminum under ambient and extreme conditions. Physical Review B 103, 125118 (2021)

J. Nikl, I. Göthel, M. Kuchařík, S. Weber, M. Bussmann: Implicit reduced Vlasov–Fokker–Planck–Maxwell model based on high-order mixed elements. Journal of Computational Physics. Volume 434, 110214 (2021)

J. M. Calabrese, C. H. Fleming, M. J. Noonan, X. Dong: ctmmweb: A graphical user interface for Autocorrelation-Informed home range estimation. Wildlife Society Bulletin (2021)

T. S. M. Stratmann, N. Dejid, J. M. Calabrese, W. F. Fagan, C. H. Fleming, K. A. Olson, T. Mueller: Resource selection of a nomadic ungulate in a dynamic landscape. PLoS ONE 16(2): e0246809 (2021)

Z. A. Moldabekov, T. Dornheim, M.Bonitz: Screening of a test charge in a free‐electron gas at warm dense matter and dense non‐ideal plasma conditions. Contributions to Plasma Physics (2021)

U. Günther, K. I. S. Harrington, R. Dachselt and I. F. Sbalzarini: Bionic Tracking: Using Eye Tracking to Track Biological Cells in Virtual Reality. In: Bartoli A., Fusiello A. (eds) Computer Vision – ECCV 2020 Workshops. ECCV 2020. Lecture Notes in Computer Science, vol 12535. Springer, Cham. (2021) / GitHub

2020

P. Stiller, F. Bethke, M. Böhme, R. Pausch, S. Torge, A. Debus, J. Vorberger, M. Bussmann, N. Hoffmann: Large-Scale Neural Solvers for Partial Differential Equations. Communications in Computer and Information Science, vol 1315 (2020)

R. W. Assmann, M. H. Bussmann, M. K. Weikum, A. Zigler et al.: EuPRAXIA Conceptual Design Report. The European Physical Journal Special Topics volume 229, 3675–4284 (2020)

U. Hernandez Acosta, A. Otto, B. Kämpfer, A.I. Titov: Nonperturbative signatures of nonlinear Compton scattering. Physical Review D 102, 116016 (2020)

A. Gupta, P. Incardona, A. D. Aydin, S. Gumhold, U. Günther, and I. F. Sbalzarini (2020): An Architecture for Interactive In Situ Visualization and its Transparent Implementation in Open FPM. InISAV’20 In Situ Infrastructures for Enabling Extreme-Scale Analysis and Visualization (ISAV’20), November 12, 2020, Atlanta, GA, USA

T. Dornheim, M. Invernizzi, J. Vorberger, and B. Hirshberg: Attenuating the fermion sign problem in path integral Monte Carlo simulations using the Bogoliubov inequality and thermodynamic integration. Journal of Chemical Physics 153, 234104 (2020)

T. Dornheim and J. Vorberger: Finite-size effects in the reconstruction of dynamic properties from ab initio path integral Monte Carlo simulations. Physical Review E 102, 063301 (2020)

T. Dornheim, A. Cangi, K. Ramakrishna, M. Böhme, S. Tanaka, and J. Vorberger: Effective Static Approximation: A Fast and Reliable Tool for Warm-Dense Matter Theory. Physical Review Letters 125, 235001 (2020)

P. Hamann, T. Dornheim, J. Vorberger, Z. A. Moldabekov, M. Bonitz: Dynamic properties of the warm dense electron gas based on ab initio path integral Monte Carlo simulations. Physical Review B 102, 125150 (2020) / arXiv

A. Yilmaz, K. Hunger, T. Dornheim, S. Groth, M. Bonitz: Restricted configuration path integral Monte Carlo. The Journal of Chemical Physics 153, 124114 (2020). / arXiv

P. Hamann, J. Vorberger, T. Dornheim, Z. Moldabekov, M. Bonitz: Ab initio results for the plasmon dispersion and damping of the warm dense electron gas. Contributions to Plasma Physics (2020) / arXiv

T. Dornheim, Jan Vorberger, Michael Bonitz: Nonlinear Electronic Density Response in Warm Dense Matter. Physical Review Letters 125, 085001 (2020) / arXiv

T. Dornheim: Path Integral Monte Carlo Simulations of Quantum Dipole Systems in Traps: Superfluidity, Quantum Statistics, and Structural Properties. Physical Review A 102, 023307 (2020)

N. Mukharamova, S. Lazarev, J.-M. Meijer, O. Y. Gorobtsov, A. Singer, M. Chollet, M. Bussmann, D. Dzhigaev, Y. Feng, M. Garten, A. Huebl, T. Kluge, R. P. Kurta, V. Lipp, R. Santra, M. Sikorski, S. Song, G. Williams, D. Zhu, B. Ziaja-Motyka, T. E. Cowan, A. V. Petukhov & I. A. Vartanyants: Femtosecond laser produced periodic plasma in a colloidal crystal probed by XFEL radiation. Scientific Reports 10, 10780 (2020)

U. Günther, K. I. S. Harrington: Tales from the Trenches: Developing sciview, a new 3D viewer for the ImageJ community. VisGap Workshop at Eurographics & Eurovis 2020 / arXiv / talk

R. Martinez-Garcia, C. H. Fleming, R. Seppelt, W. F. Fagan, J. M. Calabrese: How range residency and long-range perception change encounter rates. Journal of Theoretical Biology 498, 110267 (2020)

T. Dornheim, Zh. A. Moldabekov, J. Vorberger, and S. Groth: Ab initio path integral Monte Carlo simulation of the uniform electron gas in the high energy density regime. Plasma Physics and Controlled Fusion 62/7 (2020)

K. Ramakrishna, T. Dornheim, and J. Vorberger: Influence of finite temperature exchange-correlation effects in hydrogen. Physical Review B 101, 195129 (2020)

Zh. A. Moldabekov, T. Dornheim, M. Bonitz, and T. S. Ramazanov: Ion energy-loss characteristics and friction in a free-electron gas at warm dense matter and nonideal dense plasma conditions. Physical Review E 101, 053203 (2020)

M. Bonitz, T. Dornheim, Zh. A. Moldabekov, S. Zhang, P. Hamann, H. Kählert, A. Filinov, K. Ramakrishna, and J. Vorberger: Ab initio simulation of warm dense matter. Physics of Plasmas 27, 042710 (2020)

T. Dornheim, T. Sjostrom, S. Tanaka, and J. Vorberger, Strongly coupled electron liquid: Ab initio path integral Monte Carlo simulations and dielectric theories, Physical Review B 101, 045129 (2020)

2019

T. Dornheim, S. Groth, A. Filinov, and M. Bonitz, Path integral Monte Carlo simulation of degenerate electrons: Permutation-cycle properties, Journal of Chemical Physics 151, 014108 (2019)

S. Groth, T. Dornheim, and J. Vorberger, Ab initio path integral Monte Carlo approach to the static and dynamic density response of the uniform electron gas, Physical Review B 99, 235122 (2019)

T. Dornheim, The Fermion Sign Problem in Path Integral Monte Carlo Simulations: Quantum Dots, Ultracold Atoms, and Warm Dense Matter, Physical Review E 100, 023307 (2019)

T. Dornheim, J. Vorberger, S. Groth, N. Hoffmann, Zh.A. Moldabekov, and M. Bonitz, The Static Local Field Correction of the Warm Dense Electron Gas: An ab Initio Path Integral Monte Carlo Study and Machine Learning Representation, Journal of Chemical Physics 151, 194104 (2019)

U. Günther, T. Pietzsch, A. Gupta, K. I.S. Harrington, P. Tomancak, S. Gumhold, I. F. Sbalzarini: Scenery: Flexible Virtual Reality Visualization on the Java VM, IEEE VIS 2019, Vancouver / arXiv / code / conference talk

Pre-prints

2022

Wael Elwasif, Sergei Bastrakov, Spencer H. Bryngelson, Michael Bussmann, Sunita Chandrasekaran, Jan Stephan, et al. Early Application Experiences on a Modern GPU-Accelerated Arm-based HPC Platform. arXiv

T. Dornheim, Z. A. Moldabekov, P. Tolias, M. Böhme, J. Vorberger, Physical insights from imaginary-time density–density correlation functions. arXiv

Z. A. Moldabekov, M. Böhme, J. Vorberger, D. Blaschke, T. Dornheim, Ab initio Computation of the Static Exchange–Correlation Kernel of Real Materials: From Ambient Conditions to Warm Dense Matter. arXiv

W. Abdussalam, A. Mertel, K. Fan, L. Schüler, W. Schlechte-Wełnicz, J. M. Calabrese, A scalable pipeline for COVID-19: the case study of Germany, Czechia and Poland. arXiv

M. Böhme, Z. A. Moldabekov, J. Vorberger, T. Dornheim, Ab initio path integral Monte Carlo simulations of hydrogen snapshots at warm dense matter conditions. arXiv

A. Gupta, P. Incardona, P. Hunt, G. Reina, S. Frey, S. Gumhold, U. Günther, I. F. Sbalzarini, Content-adaptive generation and parallel compositing of volumetric depth images for responsive visualization of large volume data. arXiv

T. Dornheim, M. Böhme, D. Kraus, T. Döppner, T. Preston, Z. Moldabekov, J. Vorberger, Accurate Temperature Diagnostics for Matter under Extreme Conditions. arXiv

A. Gupta, U. Günther, P. Incardona, G. Reina, S. Frey, S. Gumhold, I. F. Sbalzarini, Efficient Raycasting of View-Dependent Piecewise Constant Representations of Volumetric Data. arXiv

L. Fiedler, Z. A. Moldabekov, X. Shao, K. Jiang, T. Dornheim, M. Pavanello, A. Cangi, Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory. arXiv

T. Callow, D. Kotik, E. Kraisler, A. Cangi, AtoMEC: an open-source average-atom Python code. arXiv

M. Schörner, B. B. L. Witte, A. D. Baczewski, A. Cangi, R. Redmer, An \textit{ab initio} study of shock-compressed copper. arXiv

T. Dornheim, J. Vorberger, Z. Moldabekov, P. Tolias, Spin-resolved density response of the warm dense electron gas. arXiv

T. Dornheim, P. Tolias, Z. Moldabekov, A. Cangi, J. Vorberger, Effective electronic forces and potentials from ab initio path integral Monte Carlo simulations. arXiv

D. R. Vemula, D. Konar, S. Satheesan, S. M. Kalidasu, A. Cangi, A Scalable 5,6-Qubit Grover’s Quantum Search Algorithm. arXiv

J. M. Alston, C. H. Fleming,  R. Kays,  J. P. Streicher,  C. T. Downs,  T. Ramesh,  J. M. Calabrese, Mitigating pseudoreplication and bias in resource selection functions with autocorrelation-informed weighting. bioRxiv

M. Davoodi, A. Batista, A. Senapati, W. Schlechte-Welnicz, B. Wagner, J. M. Calabrese, Modeling COVID-19 optimal testing strategies in long-term care facilities: An optimization-based approach. arXiv

M. Davoodi, A. Senapati, A. Mertel, W. Schlechte-Welnicz, J. M. Calabrese, Optimal Workplace Occupancy Strategies during the COVID-19 Pandemic. arXiv

T. Dornheim, Z. Moldabekov, J. Vorberger, H. Kählert, M. Bonitz, Electronic pair alignment and roton feature in the warm dense electron gas. arXiv

K. Ramakrishna, M. Lokamani, A. Baczewski, J. Vorberger, A. Cangi, Electrical Conductivity of Iron in Earth’s Core from Microscopic Ohm’s Law. arXiv

T. Callow, E. Kraisler, A. Cangi, Accurate and efficient computation of mean ionization states with an average-atom Kubo-Greenwood approach. arXiv

G. Su, A. Mertel, S. Brosse, J. M. Calabrese, Species invasiveness and community invasibility of US freshwater fish fauna revealed via trait-based analysis. bioRxiv

M. Böhme, Z. Moldabekov, J. Vorberger, T. Dornheim, Electronic Density Response of Warm Dense Hydrogen: Ab initio Path Integral Monte Carlo Simulations. arXiv

D. Konar, E. Gelenbe, S. Bhandary, A. Das Sarma, A. Cangi, Random Quantum Neural Networks (RQNN) for Noisy Image Recognition. arXiv

A. Mertel, J. Vyskočil, L. Schüler, W. Schlechte-Wełnicz, J. M. Calabrese, Fine-scale variation in the effect of national border on COVID-19 spread: A case study of the Saxon-Czech border region. medRxiv

T. Dornheim, J. Vorberger, Z. Moldabekov, G. Röpke, W. Kraeft, The uniform electron gas at high temperatures: \emph{ab initio} path integral Monte Carlo simulations and analytical theory. arXiv

Z. Moldabekov, J. Vorberger, T. Dornheim, Density-Functional-Theory Perspective on the Non-Linear Response of Correlated Electrons Across Temperature Regimes. arXiv

T. Dornheim, Abnormal superfluid fraction and structural properties of electrons in 2D and 3D quantum dots: an ab initio path-integral Monte Carlo study. arXiv

2021

T. Dornheim, J. Vorberger, Z. A. Moldabekov, M. Bonitz, Nonlinear electronic density response of the warm dense electron gas: multiple perturbations and mode coupling. arXiv

S. Müller, L. Schüler, A. Zech, F. Heße, GSTools v1.3: A toolbox for geostatistical modelling in Python. gmd

M. Roy, A. Senapati, S. Poria, A. Mishra, C. Hens, Role of assortativity in predicting burst synchronization using echo state network. arXiv

I. Silva, J. M. Calabrese, Emerging opportunities for wildlife with sustainable autonomous transportation. EcoEvoRxiv

A.I. Titov, U. Hernandez Acosta, B. Kampfer, Positron energy distribution in factorized trident process. arXiv

Y. Montano, B. M. Marshall, M. Ward, I. Silva, T. Artchawakom, S. Waengsothorn, C. Strine, A stable home: Autocorrelated Kernel Density Estimated home ranges of the critically endangered Elongated Tortoise. OSF

J. M. Alston, D. A. Keinath, C. K. R. Willis, C.L. Lausen, J. M. O’Keefe, J. D. Tyburec, H. G. Broders, P. R. Moosman, T. C. Carter, C. L. Chambers, E. H. Gillam, K. Geluso, T. J. Weller, D. W. Burles, Q. E. Fletcher, K. J. O. Norquay, J. R. Goheen, Environmental drivers of body size in North American bats. arXiv

F. Pöschel, J. E, W. F. Godoy, N. Podhorszki, S. Klasky, G. Eisenhauer, P. E. Davis, L. Wan, A. Gainaru, J. Gu, F. Koller, R. Widera, M. Bussmann, A. Huebl, Transitioning from file-based HPC workflows to streaming data pipelines with openPMD and ADIOS2. arXiv

N. Kumar, P. Hanfeld, M. Hecht, M. Bussmann, S. Gumhold, N. Hoffmannn, InFlow: Robust outlier detection utilizing Normalizing Flows. arXiv

B. M. Gruber, G. Amadio, J. Blomer, A. Matthes, R. Widera, M. Bussmann, LLAMA: The Low Level Abstraction For Memory Access. arXiv

Z. Moldabekov, T. Dornheim, G. Gregori, F. Graziani, M. Bonitz, A. Cangi, The Quantum Bohm Potential for Many-Fermion Systems. arXiv

J. L. Brunner, J. M. Calabrese, Modelling the probability of detecting mass mortality events. bioRxiv

R. Martinez-Garcia, C. Cabal, J. A. Bonachela, J. M. Calabrese, E. Hernández-García, C. López, C. E. Tarnita: Spatial self-organization of vegetation in water-limited systems: mechanistic causes, empirical tests, and ecosystem-level consequences. arXiv

Z. Moldabekov, T. Dornheim, M. Bonitz: Screening of a test charge in a free-electron gas at warm dense matter and dense non-ideal plasma conditions. arXiv

C. H. Fleming, J. Drescher-Lehman, M. J. Noonan, T. S. B. Akre, D. J. Brown, M. M. Cochrane, N. Dejid, V. DeNicola, C. S. DePerno, J. N. Dunlop, N. P. Gould, J. Hollins, H. Ishii, Y. Kaneko, R. Kays, S. S. Killen, B. Koeck, S. A. Lambertucci, S. D. LaPoint, E. P. Medici, B.-U. Meyburg, T. A. Miller, R. A. Moen, T. Mueller, T. Pfeiffer, K. N. Pike, A. Roulin, K. Safi, R. Séchaud, A. K. Scharf, J. M. Shephard, J. A. Stabach, K. Stein, C. M. Tonra, K. Yamazaki, W. F. Fagan, J. M. Calabrese: A comprehensive framework for handling location error in animal tracking data. DOI: 10.1101/2020.06.12.130195 / bioRxiv

Scientific and public talks

2022

  • D. Konar, Hybrid Classical-Quantum Machine Learning Algorithms for Large Scale Applications, 11th IEEE International Conference on CSNT, 23-24.04.2022
  • K. Ramakrishna, J. Vorberger, A. D. Baczewski, M. Lokamani, A. Cangi, Electrical Conductivity of Iron under Earth-Core Conditions from Time-Dependent Density Functional Theory, APS March Meeting 2022, 14.03.2022
  • S. Nikolov, J. Tranchida, A. Cangi, K. Ramakrishna, M. A. Wood, Probing Structural and Magnetic Phase Changes in the Shock Response of Iron with Molecular Dynamics, APS March Meeting 2022, 15.03.2022
  • T. J. Callow, N. E. Rahat, E. Kraisler, A. Cangi, Comparisons of density-functional average-atom models and measures of the mean ionization state, APS March Meeting 2022, 15.03.2022
  • L. Fiedler, G. A. Popoola, N. A. Modine, A. P. Thompson, A. Cangi, Size transferability of machine-learning based density functional theory surrogates, APS March Meeting 2022, 15.03.2022
  • K. Shah, A. Cangi, Accelerating Time-Dependent Density Functional Theory with Physics-Informed Neural Networks, APS March Meeting 2022, 16.03.2022
  • T. Hentschel, A. Kononov, A. D. Baczewski, A. Cangi, S. B. Hansen, Effects of electron-ion collisions on stopping powers in warm dense matter, APS March Meeting 2022, 16.03.2022

2021

  • A. Cangi, Data-driven and physics-informed modeling of matter under extreme conditions, CFEL-DESY, 15.12.2021
  • A. Mertel, J. Calabrese, Modeling the effect of the national borders in the spread of COVID-19: A case study of the Saxony-Czechia border region, International Symposium on Geospatial Approaches to Combating Covid-19, 13.12.2021
  • A. Mertel, Geographical data analysis in the historical research, LINDAT CLARIAH-CZ Talk, 12.11.2021
  • F. Poeschel, A. Huebl, Towards loosely-coupled scientific I/O pipelines with openPMD-api and ADIOS2, SMC2021, 22.07.2021
  • T. Callow, Density-functional average-atom model for first-principles simulations of warm dense matter, AMCP-Seminar, Universität Rostock, 01.06.2021
  • D. Zbíral, A. Mertel, R. Shaw, T. Hampejs, An ontology for modelling the social, spatial, and semantic relations in pre-modern written sources: Takeaways from data model development in the Dissident Networks Project (DISSINET), Data for History. Modelling Time, Places, Agents, 19.05.-30.06.2021
  • K. Ramakrishna, J. Vorberger, A. Cangi, Electrical conductivity of materials under extreme conditions using TDDFT, APS March Meeting 2021, 19.03.2021
  • T. J. Callow, E. Kraisler, S. B. Hansen, E. K. Gross, A. Cangi, First-principles derivation of an average-atom model from the many-body Hamiltonian of coupled electrons and ions, APS March Meeting 2021, 19.03.2021
  • T. Dornheim, A. Cangi, K. Ramakrishna, M. Boehme, J. Vorberger, Effective Static Approximation: A fast and reliable tool for Warm Dense Matter Theory, APS March Meeting 2021, 19.03.2021
  • A. Kononov, T. Hentschel, A. Cangi, A. D. Baczewski, S. B. Hansen, Comparison of DFT-based methods for electronic stopping in warm dense aluminum, APS March Meeting 2021, 17.03.2021
  • A. Cangi, J. A. Ellis, N. A. Modine, J. Adam Stephens, A. P. Thompson, S. Rajamanickam, Accelerating Finite-Temperature Kohn-Sham Density Functional Theory with Deep Neural Networks, APS March Meeting 2021, 15.03.2021

2020

2019

  • M. Bussmann, Invited Talk Semestereröffnung IHI Zittau 2019
  • U. Günther et al., Das beste aus beiden Welten, bei: CAPTCHA! Maschinen lernen Handeln von Menschen, die nicht verstehen, was sie wissen, Schwarzmarkt für nützliches Wissen und Nicht-Wissen Nr. 23, Deutsches Hygiene-Museum Dresden, 06.12.2019
  • T. Dornheim et al., Seminar Talk National University of Defense Technology, Changsha, China
  • T. Dornheim et al., Invited Talk Division of Plasma Physics meeting of the AAPPS, Hefei, China, November 2019
  • M. Bussmann et al., Warum kompliziert wenn es auch komplex geht? Wie digitale Systemforschung aus Daten Wissen macht, Invited Talk Senckenberg Museum für Naturkunde Görlitz, 19.11.2019
  • S. Chandrasekaran et al., Running PIConGPU on Summit, CAAR: Preparing PIConGPU for Frontier @ ORNL, Supercomputing 19, Denver, Colorado
  • M. Bussmann et al., Data Management & Analysis: The challenge of complexity and how to attack it, Invited Talk 1st Annual Meeting of the Photon and Neutron Open Science Cloud, Trieste, 05.11.2019
  • U. Günther et al., Virtual Reality for Bioimage Informatics, Chan-Zuckerberg Biohub, San Francisco, 01.11.2019
  • U. Günther et al., Scenery: Flexible Virtual Reality Visualisation on the Java VM, IEEE VIS 2019, Vancouver, 24.10.2019
  • T. Dornheim et al., Vortrag 9th Joint Workshop on High Pressure, Planetary and Plasma Physics (HP4), Dresden, Germany, Oktober 2019
  • M. Bussmann et al., Data-intensive methods for complex systems analysis, Invited Talk S3 Seminar, WUST, Wroclaw, 17.10.2019
  • M. Bussmann et al., Data intensive Systems Science, Invited Talk Hugo Steinhaus Seminar, WUST, Wroclaw, 16.10.2019
  • M. Bussmann et al., Write once, run everywhere: ALPAKA for single-source many-core programming in C++, Invited Talk CMS week, CERN, 25.09.2019
  • M. Bussmann et al., Interactive, data-intensive HPC, Eingeladener Vortrag CERN EP-IT Data Science Seminar, 25.09.2019
  • U. Günther et al., Fortbildung Virtual & Augmented Reality für Gymnasiallehrer, CSBD Dresden, 30.08.2019
  • M. Bussmann, Öffentlicher Abendvortrag Senckenberg Museum für Naturkunde Görlitz, 27.08.2019
  • T. Dornheim et al., Vortrag 10th International Workshop on Warm-Dense-Matter 2019, Travemünde, Germany, Mai 2019
  • T. Dornheim et al., Vortrag International Conference on High Energy Density (ICHED), Oxford, United Kingdom, April 2019