CASUS Institute Seminar, Raviraj Chandreshbhai Mandalia, PhD student, Friedrich Alexander University Erlangen-Nürnberg
Abstract of the talk// Here, the investigation is proposed to leverage the chemical accuracy of the σ-functional and the versatility of the CP2K package. CP2K provides a general framework for performing density functional theory calculations using a mixed Gaussian and plane wave approach at different levels (the RPA level as well). Recently developed σ-functionals are closely related to the direct random phase approximation (dRPA), which can be written as a function of the σ-eigenvalues of the frequency-dependent Kohn-Sham (KS) response function. In σ-functionals, an additional function is optimized using reference sets of atomization, reaction, transition state, and non-covalent interaction energies in terms of cubic splines. Computationally, the dRPA and σ-functional take similar efforts since the expensive step is constructing and diagonalizing the KS response function. Previous work showed that σ-functional combines chemical accuracy for the reaction and interaction energies in main group chemistry with computational efficiency.
CV// Raviraj is a student at the graduate school of Germany’s National High Performance Computing (NHR) Alliance. He is hosted by Prof. Andreas Görling, Chair of Theoretical Chemistry, Friedrich Alexander University Erlangen-Nürnberg. Raviraj is passionate about advancing methods to simulate electron correlation by leveraging quantum chemistry formalism and high-performance computing. He enjoys discussing ideas promoting research productivity, enabling critical and original thinking, competent internet usage. Fields of interest: RPA-based methods, σ-functionals, KS formalism, KS inversion, electronic structure theory, and computational material science.
Raviraj will be talking live in Görlitz. However, as the event is organized in a hybrid format that includes a videoconferencing tool by Zoom Inc., people interested in the topic have the chance to also join the talk remotely. Please ask for the login details via contact@casus.science.