Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Stress tensor

A full implementation of the analytical stress tensor for periodic systems is reported in the TURBOMOLE program package within the framework of Kohn–Sham density functional theory using Gaussian‐type orbitals as basis functions. It is the extension of the implementation of analytical energy gradient...

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Vydané v:	Journal of computational chemistry Ročník 40; číslo 29; s. 2563 - 2570
Hlavní autori:	Becker, Martin, Sierka, Marek
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	Hoboken, USA John Wiley & Sons, Inc 05.11.2019 Wiley Subscription Services, Inc
Predmet:	ab initio calculations Basis functions Computational chemistry Computational efficiency continuous fast multipole method density fitting Density functional theory Energy gradient Functionals Gaussian basis sets Mathematical analysis Multipoles Numerical integration Optimization Organic chemistry Tensors Gaussian basis sets ab initio calculations density fitting continuous fast multipole method density functional theory
ISSN:	0192-8651, 1096-987X, 1096-987X
On-line prístup:	Získať plný text
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