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
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Shrnutí: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 gradients (Lazarski et al., Journal of Computational Chemistry 2016, 37, 2518–2526) to the stress tensor for the purpose of optimization of lattice vectors. Its key component is the efficient calculation of the Coulomb contribution by combining density fitting approximation and continuous fast multipole method. For the exchange‐correlation (XC) part the hierarchical numerical integration scheme (Burow and Sierka, Journal of Chemical Theory and Computation 2011, 7, 3097–3104) is extended to XC weight derivatives and stress tensor. The computational efficiency and favorable scaling behavior of the stress tensor implementation are demonstrated for various model systems. The overall computational effort for energy gradient and stress tensor for the largest systems investigated is shown to be at most two and a half times the computational effort for the Kohn–Sham matrix formation. © 2019 Wiley Periodicals, Inc. An implementation of analytical stress tensor in the TURBOMOLE program package within the framework of Kohn–Sham density functional theory using Gaussian‐type orbitals as basis functions is reported. Its key component is a combination of density fitting approximation and continuous fast multipole method, which allows an efficient evaluation of the Coulomb contribution. The computational efficiency and favorable scaling behavior of the implementation are demonstrated for various model systems. The overall computational effort for the energy gradient and stress tensor calculation is shown to be at most two and a half times that of a single Kohn–Sham matrix formation.
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ISSN:0192-8651
1096-987X
1096-987X
DOI:10.1002/jcc.26033