Density functional theory in periodic systems using local Gaussian basis sets

被引：176

作者：

Towler, MD ^{[1
]}

Zupan, A ^{[1
]}

Causa, M ^{[1
]}

机构：

[1] JOZEF STEFAN INST, DEPT ENVIRONM SCI, LJUBLJANA 61111, SLOVENIA

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1996年 / 98卷 / 1-2期

关键词：

D O I：

10.1016/0010-4655(96)00078-1

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

This paper describes a new implementation of density functional theory for periodic systems in a basis of local Gaussian functions, including a thorough discussion of the various algorithms. The results of test calculations using this scheme are reported for some representative crystalline solids, with particular emphasis placed on the influence of the various computational parameters used to control the accuracy of the numerical integration of the exchange-correlation potential.

引用

页码：181 / 205

页数：25

共 50 条

[41] Ab initio calculations on heteroatomic systems using density functional theory and diffuse basis functions
Warner, PM
JOURNAL OF ORGANIC CHEMISTRY, 1996, 61 (20): : 7192 - 7194
[42] Accurate Hellmann-Feynman forces from density functional calculations with augmented Gaussian basis sets
Pathak, Shivesh
Ema Lopez, Ignacio
Lee, Alex J.
Bricker, William P.
Lopez Fernandez, Rafael
Lehtola, Susi
Rackers, Joshua A.
JOURNAL OF CHEMICAL PHYSICS, 2023, 158 (01):
[43] Implementation of empirical dispersion corrections to density functional theory for periodic systems
Reckien, Werner
Janetzko, Florian
Peintinger, Michael F.
Bredow, Thomas
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2012, 33 (25) : 2023 - 2031
[44] Optimized local basis set for Kohn-Sham density functional theory
Lin, Lin
Lu, Jianfeng
Ying, Lexing
E, Weinan
JOURNAL OF COMPUTATIONAL PHYSICS, 2012, 231 (13) : 4515 - 4529
[45] Inclusion of relativistic effects in Gaussian-basis density functional calculations for extended systems
Boettger, JC
Trickey, SB
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2000, 501 : 285 - 296
[46] Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Stress tensor
Becker, Martin
Sierka, Marek
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2019, 40 (29) : 2563 - 2570
[47] Density Functional Theory for Molecular and Periodic Systems Using Density Fitting and Continuous Fast Multipole Method: Analytical Gradients
Lazarski, Roman
Burow, Asbjoern Manfred
Grajciar, Lukas
Sierka, Marek
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2016, 37 (28) : 2518 - 2526
[48] A periodic density functional theory and Hartree-Fock study of alkali halides with Gaussian orbitals
Sandrone, G
Dixon, DA
JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (50): : 10310 - 10317
[49] Performance of Functionals and Basis Sets in Calculating Redox Potentials of Nitrile Alkenes and Aromatic Molecules using Density Functional Theory
Duque-Prata, Amilcar
Pinto, Tiago B.
Serpa, Carlos
Caridade, Pedro J. S. B.
CHEMISTRYSELECT, 2023, 8 (19):
[50] Newly developed basis sets for density functional calculations
Chiodo, S
Russo, N
Sicilia, E
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2005, 26 (02) : 175 - 183

← 1 2 3 4 5 →