Large-scale electronic-structure calculations based on the adaptive finite-element method

被引：101

作者：

Tsuchida, E ^{[1
]}

Tsukada, M ^{[1
]}

机构：

[1] Univ Tokyo, Grad Sch Sci, Dept Phys, Bunkyo Ku, Tokyo 1130033, Japan

来源：

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 1998年 / 67卷 / 11期

关键词：

density-functional theory; finite-element method; molecular dynamics;

D O I：

10.1143/JPSJ.67.3844

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The adaptive finite-element method proposed in our previous work [Phys. Rev. B 54 (1096) 7602] is extended to fully self-consistent calculations of realistic materials. Our method is highly adaptive, sparse, parallel, and suited for the O(N) methods, thanks to the localized finite-element basis functions. Accurate ionic forces can also be calculated within practical time usage. Applications to the structural properties of diamond, c-BN, and the C-60 molecule, and molecular dynamics within O(N-3) scaling are shown first, followed by detailed error analyses. Then the O(N) method based on the orbital formulation is realized within our approach.

引用

页码：3844 / 3858

页数：15

共 50 条

[31] RECENT DEVELOPMENTS IN LARGE-SCALE FINITE-ELEMENT LAGRANGIAN HYDROCODE TECHNOLOGY
GOUDREAU, GL
HALLQUIST, JO
[J]. COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 1982, 33 (1-3) : 725 - 757
[32] VIBRATIONAL ISOLATION OF LARGE-SCALE FINITE-ELEMENT MODELS USING OPTIMIZATION
NACK, WV
[J]. COMPUTERS & STRUCTURES, 1981, 14 (1-2) : 149 - 152
[33] EIGENPROPERTIES OF LARGE-SCALE STRUCTURES BY FINITE-ELEMENT PARTITIONING AND HOMOTOPY CONTINUATION
ZHANG, Y
HARICHANDRAN, RS
[J]. INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, 1989, 28 (09) : 2113 - 2122
[34] Real-space local polynomial basis for solid-state electronic-structure calculations: A finite-element approach
Pask, JE
Klein, BM
Fong, CY
Sterne, PA
[J]. PHYSICAL REVIEW B, 1999, 59 (19): : 12352 - 12358
[35] Large-scale all-electron density functional theory calculations using an enriched finite-element basis
Kanungo, Bikash
Gavini, Vikram
[J]. PHYSICAL REVIEW B, 2017, 95 (03)
[36] ADAPTIVE TECHNIQUES IN THE FINITE-ELEMENT METHOD
ZHU, JZ
ZIENKIEWICZ, OC
[J]. COMMUNICATIONS IN APPLIED NUMERICAL METHODS, 1988, 4 (02): : 197 - 204
[37] Multidomain decomposition approach to large-scale electronic structure calculations
Varga, K.
[J]. PHYSICAL REVIEW B, 2010, 81 (04):
[38] ATOMIC AND ELECTRONIC-STRUCTURE OF AMORPHOUS-CARBON BASED ON THE LARGE-SCALE CRN MODEL
ORCHAL, V
MALEK, J
[J]. JOURNAL OF NON-CRYSTALLINE SOLIDS, 1987, 97-8 : 199 - 202
[39] Auxiliary basis expansions for large-scale electronic structure calculations
Jung, Y
Sodt, A
Gill, PMW
Head-Gordon, M
[J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2005, 102 (19) : 6692 - 6697
[40] TRANSONIC FLOW CALCULATIONS BY A FINITE-ELEMENT METHOD
KOGAN, A
MIGEMI, S
[J]. ISRAEL JOURNAL OF TECHNOLOGY, 1982, 20 (4-5): : 166 - 170

← 1 2 3 4 5 →