4.7 Article

A comparison of accelerators for direct energy minimization in electronic structure calculations

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

Robust acceleration of self consistent field calculations for density functional theory

K. Baarman et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations

Manuel Guidon et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Review Mathematics, Applied

Numerical Methods for Electronic Structure Calculations of Materials

Yousef Saad et al.

SIAM REVIEW (2010)

Article Materials Science, Multidisciplinary

Direct minimization technique for metals in density functional theory

Christoph Freysoldt et al.

PHYSICAL REVIEW B (2009)

Article Mathematics, Applied

Two classes of multisecant methods for nonlinear acceleration

Haw-ren Fang et al.

NUMERICAL LINEAR ALGEBRA WITH APPLICATIONS (2009)

Article Chemistry, Physical

Direct energy functional minimization under orthogonality constraints

Valery Weber et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Materials Science, Multidisciplinary

Robust mixing for ab initio quantum mechanical calculations

L. D. Marks et al.

PHYSICAL REVIEW B (2008)

Article Chemistry, Physical

Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases

Joost VandeVondele et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Computer Science, Interdisciplinary Applications

QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach

J VandeVondele et al.

COMPUTER PHYSICS COMMUNICATIONS (2005)

Article Chemistry, Physical

An efficient orbital transformation method for electronic structure calculations

J VandeVondele et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

Preconditioned iterative minimization for linear-scaling electronic structure calculations

AA Mostofi et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

A geometric approach to direct minimization

T Van Voorhis et al.

MOLECULAR PHYSICS (2002)

Article Chemistry, Physical

Self-consistent field algorithms for Kohn-Sham models with fractional occupation numbers

E Cancès

JOURNAL OF CHEMICAL PHYSICS (2001)