New developments in plane-wave based ab initio calculations

被引：0

作者：

Martyna, GJ

Tuckerman, ME

机构：

[1] IBM Corp, Thomas J Watson Res Ctr, Yorktown Hts, NY 10598 USA

[2] NYU, Dept Chem, New York, NY 10003 USA

[3] NYU, Courant Inst, New York, NY 10003 USA

来源：

BRIDGING TIME SCALES: MOLECULAR SIMULATIONS FOR THE NEXT DECADE | 2002年 / 605卷

关键词：

D O I：

暂无

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

New developments in plane-wave based ab initio calculations are reviewed. First, a general framework for electrostatic calculations is presented that allows 3-dimensional periodic systems (solids, liquids), 2-dimensional periodic systems (surfaces), and non-periodic systems (clusters) to be treated properly and easily (J. Chem. Phys. 110, 2810-2821 (1999) and J. Chem. Phys. 115, 3531 (2001)). Second, a general method for describing systems in which the electrons are assumed to be localized in a single small region of space embedded within a large chemically inert bath, is discussed (J. Chem. Phys. 116 5351 (2002)) that significantly enhances the ability of plane-wave based techniques to study reactions in biological systems.

引用

页码：381 / 411

页数：31

共 50 条

[1] Pressure induced metallization in the ε phase of solid oxygen by ab initio pseudopotential plane-wave calculations
Liu Yan-Hui
Liu Zhi-Ming
Ma Yan-Ming
He Zhi
Tian Fu-Bo
Cui Tian
Liu Bing-Bing
Zou Guang-Tian
[J]. CHINESE PHYSICS LETTERS, 2007, 24 (11) : 3203 - 3205
[2] Exact exchange in ab initio molecular dynamics:: An efficient plane-wave based algorithm
Chawla, S
Voth, GA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (12): : 4697 - 4700
[3] Pressure-induced magnetic transition in metallic nickel hydrides by ab initio pseudopotential plane-wave calculations
San, Xiaojiao
Ma, Yanming
Cui, Tian
He, Wenjiong
Han, Bai
Liu, Bingbing
Zou, Guangtian
[J]. PHYSICAL REVIEW B, 2006, 74 (05)
[4] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G
Furthmuller, J
[J]. PHYSICAL REVIEW B, 1996, 54 (16): : 11169 - 11186
[5] Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Kresse, G
Furthmuller, J
[J]. COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) : 15 - 50
[6] Density Fitting for Derivatives of Coulomb Integrals in Ab Initio Calculations Using Mixed Gaussian and Plane-Wave Basis
Carsky, Petr
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2009, 109 (06) : 1237 - 1242
[7] Electronic structure and optical properties of crystalline strontium azide and barium azide by ab initio pseudopotential plane-wave calculations
Zhu, Weihua
Xu, Xiaojuan
Xiao, Heming
[J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2007, 68 (09) : 1762 - 1769
[8] Ab initio pseudopotential plane-wave calculations of the electronic structure of YBa2Cu3O7
[J]. Phys Rev B, 6 (3886):
[9] New methods for performing mixed plane wave based ab initio and classical force field calculations.
Martyna, GJ
Tuckerman, ME
Yarne, D
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2001, 222 : U208 - U208
[10] Phase transition and optical properties of CaCl2 under high pressure by ab initio pseudopotential plane-wave calculations
Liu, Y. H.
Ma, Y. M.
Cui, T.
Liu, B. B.
Zou, G. T.
[J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 2007, 19 (42)

← 1 2 3 4 5 →