Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Analytical gradients-Reference-Cited by-同舟云学术

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

Published:2016-08-24 Issue:28 Volume:37 Page:2518-2526
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Łazarski Roman¹,Burow Asbjörn Manfred²,Grajciar Lukáš¹,Sierka Marek¹

Affiliation:

1. Otto-Schott-Institut für Materialforschung (OSIM), Friedrich-Schiller-Universität Jena; Löbdergraben 32 Jena D-07743 Germany

2. Department of Chemistry, Chair of Theoretical Chemistry; University of Munich (LMU); Butenandtstrasse 7 Munich D-81377 Germany

Funder

Fonds der Chemischen Industrie, TURBOMOLE GmbH and the German Research Foundation

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference83 articles.

1. Efficient evaluation of the Coulomb force in density-functional theory calculations

2. Analytic energy gradients for the Gaussian very fast multipole method (GvFMM)

3. Molecular gradients and hessians implemented in density functional theory

4. Analytical Gradients of Hartree–Fock Exchange with Density Fitting Approximations

5. Efficient determination and characterization of transition states using ab-initio methods

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