4.7 Article

Norm-conserving pseudopotentials with chemical accuracy compared to all-electron 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 Computer Science, Interdisciplinary Applications

LIBXC: A library of exchange and correlation functionals for density functional theory

Miguel A. L. Marques et al.

COMPUTER PHYSICS COMMUNICATIONS (2012)

Article Computer Science, Interdisciplinary Applications

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

M. Valiev et al.

COMPUTER PHYSICS COMMUNICATIONS (2010)

Article Chemistry, Physical

Basis set consistent revision of the S22 test set of noncovalent interaction energies

Tait Takatani et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Materials Science, Multidisciplinary

Implementation of the projector augmented-wave method in the ABINIT code:: Application to the study of iron under pressure

Marc Torrent et al.

COMPUTATIONAL MATERIALS SCIENCE (2008)

Article Chemistry, Physical

Daubechies wavelets as a basis set for density functional pseudopotential calculations

Luigi Genovese et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Multidisciplinary

Semiempirical GGA-type density functional constructed with a long-range dispersion correction

Stefan Grimme

JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)