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VeloxChem: an efficient implementation of real and complex response functions at the level of Kohn–Sham density functional theory

來源:合肥微尺度物質科學國家研究中心
報告題目   VeloxChem: an efficient implementation of real and complex response functions at the level of Kohn–Sham density functional theory
報告人   Prof. Patrick Norman
報告人單位   KTH Royal Institute of Technology
報告時間   2019-10-31 10:00:00
報告地點   合肥微尺度物質科學國家研究中心九樓會議室(9004)
主辦單位   合肥微尺度物質科學國家研究中心
報告介紹

Abstract:

  With the ease of Python library modules, VeloxChem offers a front end to quantum chemical calculations on contemporary high-performance computing (HPC) systems and aims at harnessing the future compute power within the EuroHPC initiative. At the heart of this software lies a module for the evaluation of electron-repulsion integrals (ERIs) using the Obara-Saika recurrence scheme, where a high degree of efficiency is achieved by employing architecture-independent vectorization via OpenMP SIMD pragmas in the auto-generated C++source code. The software is topology aware and with a Python-controlled work and task flow, the idle time is minimised using an MPI/OpenMP partitioning of resources. In the second software layer, we have implemented a highly accurate SCF start guess based on atomic densities and a first-level of iterations in a reduced version of the user-defined basis set, leading to a very smooth convergence in the subsequent standard DIIS scheme. In the third software layer, we present real and complex response functions as to address dispersive and absorptive molecular properties in spectroscopy.


Biosketch

  Norman received his PhD in 1998 at Link?ping University, Sweden. He did a first postdoc at the University of Odense (nowadays University of Southern Denmark), Denmark. He also did a series of postdoctoral secondments at the University of Ottawa, Canada. Norman worked as Assistant Professor at Link?ping University until 2005. In 2006, he was promoted to Associate Professor and, in 2008, he became a Senior Researcher of the Swedish Research Council in the subject matter of Theoretical Chemistry. In 2012, Norman became the Director of National Supercomputer Centre (NSC), alongside his faculty position. In 2016, he left Link?ping University and became Head of Theoretical Chemistry and Biology at KTH Royal Institute of Technology in Stockholm. He remains in this position as of today. His main contributions are concerned with the development of state-of-the-art time-dependent propagator methods, both for nonrelativistic, scalar relativistic, and 4-component relativistic electronic structure methods, and he is the co-author of quantum chemistry softwares Dalton, Dirac, and VeloxChem.

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