ELPA: A Parallel Solver for the Generalized Eigenvalue Problem1

Autor: Bruno Lang, Pavel Kus, Andreas Marek, Michael Rippl, Martin Galgon, Karsten Reuter, Valeriy Manin, Christoph Scheurer, Christian Carbogno, Thomas Huckle, Hans-Joachim Bungartz, Simone Swantje Köcher, Matthias Scheffler, Hagen-Henrik Kowalski, Hermann Lederer

Publikováno v: PARCO

For symmetric (hermitian) (dense or banded) matrices the computation of eigenvalues and eigenvectors Ax = λBx is an important task, e.g. in electronic structure calculations. If a larger number of eigenvectors are needed, often direct solvers are ap

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::eb7e0f4edfab15e01647e61f83002a75
https://doi.org/10.3233/apc200095

Optimizations of the eigensolvers in the ELPA library

Autor: Karsten Reuter, Andreas Marek, Hagen-Henrik Kowalski, Pavel Kus, Simone Swantje Köcher, Christoph Scheurer, Hermann Lederer, Christian Carbogno, Matthias Scheffler

Publikováno v: Parallel Computing

The solution of (generalized) eigenvalue problems for symmetric or Hermitian matrices is a common subtask of many numerical calculations in electronic structure theory or materials science. Depending on the scientific problem, solving the eigenvalue

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8807e78f1b3db31b775d6f872ee65835
https://hdl.handle.net/21.11116/0000-0002-7241-421.11116/0000-0002-7243-2

Ab Initio Simulation of pH-Sensitive Biomarkers in Magnetic Resonance Imaging

Autor: Christian Hundshammer, Josef Granwehr, Franz Schilling, Christoph Scheurer, Simone Swantje Köcher, Steffen J. Glaser, Stephan Düwel

Publikováno v: The journal of physical chemistry. A. 122(40)

An ab initio simulation scheme is introduced as a theoretical prescreening approach to facilitate and enhance the research for pH-sensitive biomarkers. The proton 1H and carbon 13C nuclear magnetic resonance (NMR) chemical shifts of the recently publ

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::76508a84773374a1d64ca5baa6c13998
https://pubmed.ncbi.nlm.nih.gov/30222345

Time-optimal excitation of Maximum Quantum coherence: Physical Limits and pulse sequences

Autor: Y. Zhang, Stefano Caldarelli, Haidong Yuan, Simone Swantje Köcher, G. N. M. Reddy, T. Heydenreich, Steffen J. Glaser

Publikováno v: The journal of chemical physics 144(16), 164103-(2016). doi:10.1063/1.4945781
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2016, 144 (16), pp.164103. ⟨10.1063/1.4945781⟩
Journal of Chemical Physics, 2016, 144 (16), pp.164103. ⟨10.1063/1.4945781⟩

International audience; Here we study the optimum efficiency of the excitation of maximum quantum (MaxQ) coherence using analytical and numerical methods based on optimal control theory. The theoretical limit of the achievable MaxQ amplitude and the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ec4c6dc21ab417716069f0dcb2387fa7
https://hdl.handle.net/2128/18978