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pro vyhledávání: '"Kestyn, James"'
We introduce a practical and efficient approach for calculating the all-electron full potential bandstructure in real space, employing a finite element basis. As an alternative to the k-space method, the method involves the self-consistent solution o
Externí odkaz:
http://arxiv.org/abs/2307.12165
Publikováno v:
In Computer Physics Communications February 2024 295
Autor:
Kestyn, James, Polizzi, Eric
This paper outlines how modern first-principle calculations can adequately address the needs for ever higher levels of numerical accuracy and high-performance in large-scale electronic structure simulations, and pioneer the fundamental study of quant
Externí odkaz:
http://arxiv.org/abs/2002.06732
A detailed new upgrade of the FEAST eigensolver targeting non-Hermitian eigenvalue problems is presented and thoroughly discussed. It aims at broadening the class of eigenproblems that can be addressed within the framework of the FEAST algorithm. The
Externí odkaz:
http://arxiv.org/abs/1506.04463
Calculating portions of eigenvalues and eigenvectors of matrices or matrix pencils has many applications. An approach to this calculation for Hermitian problems based on a density matrix has been proposed in 2009 and a software package called FEAST h
Externí odkaz:
http://arxiv.org/abs/1404.2891
Autor:
Polizzi, Eric, Kestyn, James
The FEAST eigensolver package is a free high-performance numerical library for solving the Hermitian and non-Hermitian eigenvalue problems, and obtaining all the eigenvalues and (right/left) eigenvectors within a given search interval or arbitrary co
Externí odkaz:
http://arxiv.org/abs/1203.4031
Autor:
Kestyn, James
Density functional theory (DFT) and time dependent density functional theory (TDDFT) have had great success solving for ground state and excited states properties of molecules, solids and nanostructures. However, these problems are particularly hard
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::425ca2034caa5623816a3b97db542653
Akademický článek
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Akademický článek
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Publikováno v:
SIAM Journal on Scientific Computing; 2016, Vol. 38 Issue 5, pS772-S799, 28p