Gaussian and plane-wave mixed density fitting for periodic systems

被引：69

作者：

Sun, Qiming ^{[1
]}

Berkelbach, Timothy C. ^{[2
,3
]}

McClain, James D. ^{[1
]}

Chan, Garnet Kin-Lic ^{[1
]}

机构：

[1] CALTECH, Div Chem & Chem Engn, Pasadena, CA 91125 USA

[2] Univ Chicago, Dept Chem, 5735 S Ellis Ave, Chicago, IL 60637 USA

[3] Univ Chicago, James Franck Inst, 5640 S Ellis Ave, Chicago, IL 60637 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2017年 / 147卷 / 16期

基金：

美国国家科学基金会;

关键词：

ELECTRONIC-STRUCTURE CALCULATIONS; INITIO MOLECULAR-DYNAMICS; TRANSFORM COULOMB METHOD; AUXILIARY BASIS-SETS; FUNCTIONAL CALCULATIONS; APPROXIMATIONS; EFFICIENT; INTEGRALS; ENERGY; PSEUDOPOTENTIALS;

D O I：

10.1063/1.4998644

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We introduce a mixed density fitting scheme that uses both a Gaussian and a plane-wave fitting basis to accurately evaluate electron repulsion integrals in crystalline systems. We use this scheme to enable efficient all-electron Gaussian based periodic density functional and Hartree-Fock calculations. Published by AIP Publishing.

引用

页数：8

共 50 条

[21] Plane-wave diffraction by periodic structures with artificial anisotropic dielectrics
Kazerooni, Azadeh Semsar
Shahabadi, Mahmoud
JOURNAL OF OPTICS, 2010, 12 (05)
[22] Parallel eigensolvers in plane-wave Density Functional Theory
Levitt, Antoine
Torrent, Marc
COMPUTER PHYSICS COMMUNICATIONS, 2015, 187 : 98 - 105
[23] On plane-wave scattering from an azimuthally periodic cylindrical structure
Freni, A
MICROWAVE AND OPTICAL TECHNOLOGY LETTERS, 2000, 25 (04) : 255 - 257
[24] Periodic plane-wave electronic structure calculations on quantum computers
Duo Song
Nicholas P. Bauman
Guen Prawiroatmodjo
Bo Peng
Cassandra Granade
Kevin M. Rosso
Guang Hao Low
Martin Roetteler
Karol Kowalski
Eric J. Bylaska
Materials Theory, 7 (1):
[25] Numerical evaluation of plane-wave diffraction by a doubly periodic grating
Matsuda, T
Okuno, Y
RADIO SCIENCE, 1996, 31 (06) : 1791 - 1798
[26] Plane-wave images of microdefects in the crystals with the periodic deformation fields
Raranskii, ND
Fodchuk, IM
Korovyanko, OZ
Slipchenko, KV
METALLOFIZIKA I NOVEISHIE TEKHNOLOGII, 1995, 17 (06): : 58 - 62
[27] ANALYTIC CONTINUATION OF A WAVE FIELD IN THE PROBLEM OF PLANE-WAVE SCATTERING BY PERIODIC SURFACE
KIURKCHAN, AG
DOKLADY AKADEMII NAUK SSSR, 1987, 292 (06): : 1350 - 1355
[28] CRITICAL-STUDY OF PLANE-WAVE DENSITY-FUNCTIONAL METHODS FOR EXTENDED SYSTEMS
HARRIS, FE
KOURES, AG
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1995, : 235 - 239
[29] PLANE-WAVE PSEUDOPOTENTIAL DENSITY FUNCTIONAL THEORY PERIODIC SLAB CALCULATIONS OF NO ADSORPTION ON Ag(001) SURFACE
Aghaie, H.
Gholami, M. R.
Khazali, F.
Zare, K.
Monajjemi, M.
Aghaie, M.
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2010, 9 (04): : 701 - 709
[30] Extension of energy density analysis to periodic-boundary-condition calculations with plane-wave basis functions
Imamura, Yutaka
Takahashi, Asuka
Okada, Takeshi
Ohno, Takahisa
Nakai, Hiromi
PHYSICAL REVIEW B, 2010, 81 (11)

← 1 2 3 4 5 →