A generalized synchronous transit method for transition state location

被引：1166

作者：

Govind, N ^{[1
]}

Petersen, M ^{[1
]}

Fitzgerald, G ^{[1
]}

King-Smith, D ^{[1
]}

Andzelm, J ^{[1
]}

机构：

[1] Accelrys, San Diego, CA 92121 USA

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2003年 / 28卷 / 02期

关键词：

transition state location; barrier heights;

D O I：

10.1016/S0927-0256(03)00111-3

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

This paper describes a generalized synchronous transit method for locating transition state structures or first-order saddle points. The algorithm is based on the established scheme of combining the linear or quadratic synchronous transit method with conjugate gradient refinements but generalized to deal with molecular and periodic systems in a seamless manner. We apply the method to a study of the early stage atomic layer deposition (ALD) growth of ZrO2. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：250 / 258

页数：9

共 29 条

[1] *ACC INC, DMOL3 AV PART MAT ST
[2] *ACC INC, CASTEP AV PART MAT S
[3] DFT study of methanol conversion to hydrocarbons in a zeolite catalyst
Andzelm, J
Govind, N
Fitzgerald, G
Maiti, A
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2003, 91 (03) : 467 - 473
[4] [Anonymous], 1992, SMR
[5] [Anonymous], TOPICS ALGEBRA
[6] A combined method for determining reaction paths, minima, and transition state geometries
Ayala, PY
Schlegel, HB
[J]. JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (02) : 375 - 384
[7] BEALE EML, 1972, NUMERIAL METHODS NON
[8] LOCATING TRANSITION-STATES
BELL, S
CRIGHTON, JS
[J]. JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (06) : 2464 - 2475
[9] Metallo-organic compound-based plasma enhanced CVD of ZrO2 films for microelectronic applications
Chatterjee, S
Samanta, SK
Banerjee, HD
Maiti, CK
[J]. BULLETIN OF MATERIALS SCIENCE, 2001, 24 (06) : 579 - 582
[10] Hardness conserving semilocal pseudopotentials
Delley, B
[J]. PHYSICAL REVIEW B, 2002, 66 (15): : 1 - 9

← 1 2 3 →