Publikacje

Pre-prints

  • 2024

    Panagiotis Tolias, Fotios Kalkavouras, Tobias Dornheim, Fourier-Matsubara series expansion for imaginary-time correlation functions. arXiv

    Uwe Hernandez Acosta, Burkhard Kämpfer, Note on Klein-Nishina effect in strong-field QED: the case of nonlinear Compton scattering. arXiv

    Zhandos Moldabekov, Thomas D. Gawne, Sebastian Schwalbe, Thomas R. Preston, Jan Vorberger, Tobias Dornheim Ultrafast Heating Induced Suppression of d-band Dominance in the Electronic Excitation Spectrum of Cuprum. arXiv

    Gentian Zavalani, Michael Hecht, High-order numerical integration on regular embedded surfaces. arXiv

    Janina Schreiber, Pau Batlle, Damar Wicaksono, Michael Hecht, PMBO: Enhancing Black-Box Optimization through Multivariate Polynomial Surrogates. arXiv

    Tobias Dornheim, Sebastian Schwalbe, Panagiotis Tolias, Maximilan Böhme, Zhandos Moldabekov, Jan Vorberger, Ab initio Density Response and Local Field Factor of Warm Dense Hydrogen.arxiv

    Yingying Zhang, Shuangjie Zhao, Miroslav Položij, Thomas Heine, Electronic Lieb lattice signatures embedded in two-dimensional polymers with square lattice. arXiv

    Tobias Dornheim, Sebastian Schwalbe, Maximilian Böhme, Zhandos Moldabekov, Jan Vorberger, Panagiotis Tolias, Ab initio path integral Monte Carlo simulations of warm dense two-component systems without fixed nodes: structural properties. arXiv

    Tobias Dornheim, Tilo Döppner, Panagiotis Tolias, Maximilian Böhme, Luke Fletcher, Thomas Gawne, Frank Graziani, Dominik Kraus, Michael MacDonald, Zhandos Moldabekov, Sebastian Schwalbe, Dirk Gericke, Jan Vorberger, Unraveling electronic correlations in warm dense quantum plasmas. arXiv

    Zhandos A. Moldabekov, Thomas D. Gawne, Sebastian Schwalbe, Thomas R. Preston, Jan Vorberger, Tobias Dornheim, Excitation signatures of isochorically heated electrons in solids at finite wavenumber explored from first principles. arXiv

    Xiaoming Fu, Kai Fan, Heinrich Zozmann, Lennart Schüler, Justin M. Calabrese, Simultaneous Identification of Changepoints and Model Parameters in Switching Dynamical Systems. bioRxiv

    Panagiotis Tolias, Federico Lucco Castello, Fotios Kalkavouras, Tobias Dornheim, Revisiting the Vashishta-Singwi dielectric scheme for the warm dense uniform electron fluid. arXiv

  • 2023

    Vincent Martinetto, Karan Shah, Attila Cangi, Aurora Pribram-Jones, Inverting the Kohn-Sham equations with physics-informed machine learning. arXiv

    Mansoor Davoodi, Justin M. Calabrese, Test Center Location Problem: A bi-objective Model and Algorithms. arXiv

    Gentian Zavalani, Oliver Sander, Michael Hecht, High-Order Integration on regular triangulated manifolds reaches Super-Algebraic Approximation Rates through Cubical Re-parameterizations. arXiv

    Jeffery Demers, William F Fagan, Sriya Potluri, Justin M Calabrese, Testing-isolation interventions will likely be insufficient to contain future novel disease outbreaks. medRxiv

    Svetoslav Nikolov, Kushal Ramakrishna, Andrew Rohskopf, Mani Lokamani, Julien Tranchida, John Carpenter, Attila Cangi, Mitchell A. Wood, Probing Iron in Earth’s Core With Molecular-Spin Dynamics. arXiv

    Tobias Dornheim, Sebastian Schwalbe, Zhandos Moldabekov, Jan Vorberger, Panagiotis Tolias, Ab initio path integral Monte Carlo simulations of the uniform electron gas on large length scales. arXiv

    Eduardo H. Colombo, Ricardo Martinez-Garcia, Justin M. Calabrese, Cristóbal López, Emilio Hernández-García, Pulsed interactions unify reaction-diffusion and spatial nonlocal models for biological pattern formation. arXiv

    Hossein Tahmasbi, Kushal Ramakrishna, Mani Lokamani, Attila Cangi, Machine Learning-Driven Structure Prediction for Iron Hydrides. arXiv

    Gerd Röpke, Tobias Dornheim, Jan Vorberger, David Blaschke, Biplab Mahato, Virial coefficients of the Uniform Electron Gas from Path Integral Monte Carlo Simulations. arXiv

    Pia Hanfeld, Khaled Wahba, Marina M.-C. Höhne, Michael Bussmann, Wolfgang Hönig, Kidnapping Deep Learning-based Multirotors using Optimized Flying Adversarial Patches. arXiv

    Maxim Eingorn, Ezgi Yilmaz, A. Emrah Yükselci, Alexander Zhuk, Mass density vs. energy density at cosmological scales. arXiv

    Chethan Krishnamurthy Ramanaik, Juan-Esteban Suarez Cardona, Anna Willmann, Pia Hanfeld, Nico Hoffmann, Michael Hecht, Ensuring Toplogical Data-Structure Preservation under Autoencoder Compression due to Latent Space Regularization in Gauss–Legendre nodes. arXiv

    Janina Schreiber, Damar Wicaksono, Michael Hecht, Polynomial-Model-Based Optimization for Blackbox Objectives. arXiv

    Justin M Calabrese, Lennart Schueler, Xiaoming Fu, Erik Gawel, Heinrich Zozmann, Jan Bumberger, Martin Quaas, Gerome Wolf, Sabine Attinger A novel, scenario-based approach to comparing non-pharmaceutical intervention strategies across nations. medrxiv

    Z. Moldabekov, S.Schwalbe, M. Böhme, J. Vorberger, X. Shao, M. Pavanello, F. Graziani, T. Dornheim Bound state breaking and the importance of thermal exchange-correlation effects in warm dense hydrogen. arXiv

    T. Dornheim, P. Tolias, S. Groth, Z. Moldabekov, J. Vorberger, B. Hirshberg, Fermionic physics from ab initio path integral Monte Carlo simulations of fictitious identical particles. arXiv

    Sruthil Lal S.B, Lokamani, Kushal Ramakrishna, Attila Cangi, D Murali, Matthias Posselt, Assa Aravindh Sasikala Devi, Alok Sharan Ab initio insights on the ultrafast strong-field dynamics of anatase TiO2, arXiv

    I. Silva, C. H. Fleming, M. J. Noonan, W. F. Fagan, J. M. Calabrese, movedesign: Shiny R app to evaluate sampling design for animal tracking movement studies. bioRxiv

    E. Ser-Giacomi, R. Martinez-Garcia, S. Dutkiewicz, M. J. Follows, A Lagrangian model for drifting ecosystems reveals heterogeneity-driven enhancement of marine plankton blooms. arXiv

    T. W. Hentschel, A. Kononov, A. Olmstead, A. Cangi, A. D. Baczewski, S. B. Hansen, Improving dynamic collision frequencies: impacts on dynamic structure factors and stopping powers in warm dense matter. arXiv

    D. Konar, S. Bhattacharyya, T. K. Gandhi, B. K. Panigrahi, R. Jiang, 3D Quantum-inspired Self-supervised Tensor Network for Volumetric Segmentation of Medical Images. techrXiv

    T. Dornheim, D. C. Wicaksono, J. E. Suarez-Cardona, P. Tolias, M. Böhme, Z. Moldabekov, M. Hecht, J. Vorberger, Extraction of the frequency moments of spectral densities from imaginary-time correlation function data. arXiv

    R. Li, M. Kudryashev, A. Yakimovich, A weak-labelling and deep learning approach for infocus object segmentation in 3D widefield microscopy. ResearchSquare

    M. Eingorn, B. O’Briant, A. Diouf, A. Zhuk, Backreaction in cosmic screening approach. arXiv

    R. Tripathi, A. Reza, G. Su, A. Mertel, J. M. Calabrese, A network based approach to identifying correlations between phylogeny, morphological traits and occurrence information of fish Species in US river basins. bioRxiv

    J. E. Suarez-Cardona, P. A. Hofmann, M. Hecht, Learning Partial Differential Equations by Spectral Approximates of General Sobolev Spaces. arXiv

    M. Davoodi, A. Batista, A. Senapati, J. M. Calabrese, Personnel Scheduling and Testing Strategy during Pandemics: The case of COVID-19. arXiv

    R. Martinez-Garcia, J. M. Calabrese, C. H. Fleming, et al., The search behavior of terrestrial mammals. bioRxiv

  • 2022

    J. E. Suarez-Cardona, M. Hecht, Replacing Automatic Differentiation by Sobolev Cubatures fastens Physics Informed Neural Nets and strengthens their Approximation Power. arXiv

    S. K. Thekke Veettil, Y. Zheng, U. Hernandez Acosta, D. Wicaksono, M. Hecht, Multivariate Polynomial Regression of Euclidean Degree Extends the Stability for Fast Approximations of Trefethen Functions. arXiv

    S. Thekke Veettil, G. Zavalani, U. Hernandez Acosta, I. F. Sbalzarini, M. Hecht, Global Polynomial Level Sets for Numerical Differential Geometry of Smooth Closed Surfaces, in review, arXiv

    T. Dornheim, M. Böhme, D. Chapman, D. Kraus, T. R. Preston, Z. Moldabekov, N. Schlünzen, A. Cangi, T. Döppner, J. Vorberger, Temperature analysis of X-ray Thomson scattering data. arXiv

    T. Dornheim, Z. Moldabekov, K. Ramakrishna, P. Tolias, A. D. Baczewski, D. Kraus, T. R. Preston, D. A. Chapman, M. Böhme, T. Döppner, F. Graziani, M. Bonitz, A. Cangi, J. Vorberger, Electronic Density Response of Warm Dense Matter. arXiv

    S. Darapu, S. Ghosh, A. Senapati, C. Hens, S. Nannuru, Identifying influential pandemic regions using graph signal variation. arXiv

    L. Hyman, I. F. Sbalzarini, S. Quake, U. Günther, Corvo: Visualizing CellxGene Single-Cell Datasets in Virtual Reality. arXiv

    Z. A. Moldabekov, M. Lokamani, J. Vorberger, A. Cangi, T. Dornheim, Non-empirical mixing coefficient for hybrid XC functionals from analysis of the XC kernel. arXiv

    A. C. Batista German, A. Senapati, M. Davoodi, J. M. Calabrese, Personnel Staffing and Scheduling During Disease Outbreaks: A Contact Network-Based Analysis. SSRN

    Z. A. Moldabekov, M. Lokamani, J. Vorberger, A. Cangi, T. Dornheim, Assessing the accuracy of hybrid exchange-correlation functionals for the density response of warm dense electrons. arXiv

    P. Svensson, T. Campbell, F. Graziani, Z. Moldabekov, N. Lyu, S. Richardson, S. M. Vinko, G. Gregori, Development of a new quantum trajectory molecular dynamics framework. arXiv

    A. Senapati, A. Mertel, W. Schlechte-Welnicz, J. M. Calabrese, Estimating cross-border mobility from the difference in peak-timing: A case study in Poland-Germany border regions. arXiv

    J. Demers, W. F. Fagan, S. Potluri, J. M. Calabrese, The relationship between controllability, optimal testing resource allocation, and incubation-latent period mismatch as revealed by COVID-19. arXiv

    T. Dornheim, J. Vorberger, Z. Moldabekov, M. Böhme, Analyzing X-ray Thomson scattering experiments of warm dense matter in the imaginary-time domain: theoretical models and simulations. arXiv

    L. Fiedler, N. A. Modine, S. Schmerler, D. J. Vogel, G. A. Popoola, A. P. Thompson, S. Rajamanickam, A. Cangi, Predicting the Electronic Structure of Matter on Ultra-Large Scales. arXiv

    K. Ramakrishna, M. Lokamani, A. Baczewski, J. Vorberger, A. Cangi, Electrical and Thermal Conductivity of High-Pressure Solid Iron. arXiv

    K. Shah, P. Stiller, N. Hoffmann, A. Cangi, Physics-Informed Neural Networks as Solvers for the Time-Dependent Schrödinger Equation. arXiv

    S. Bhattacharyya, S. De, L. Mrsic, I. Pan, K. Muhammad, A. Mukherjee, D. Konar, A Quantitative Assessment of Rubrics Using a Soft Computing Approach. Preprints

    J. M. Alston, I. Silva, J. M. Calabrese, et al. Clarifying space use concepts in ecology: range vs. occurrence distributions. bioRxiv

    W. Elwasif, S. Bastrakov, S. H. Bryngelson, M. Bussmann, S. Chandrasekaran, J. 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