Ab initio LCAO-MO cluster-type calculation of the self-consistent electronic screening charge density around a single hydrogen impurity in a nickel crystal

R. W. Simpson; N. F. Lane; R. C. Chaney

doi:10.1002/qua.560140836

Ab initio LCAO-MO cluster-type calculation of the self-consistent electronic screening charge density around a single hydrogen impurity in a nickel crystal

International Journal of Quantum Chemistry ◽

10.1002/qua.560140836 ◽

2009 ◽

Vol 14 (S12) ◽

pp. 433-436

Author(s):

R. W. Simpson ◽

N. F. Lane ◽

R. C. Chaney

Keyword(s):

Charge Density ◽

Ab Initio ◽

The Self ◽

Hydrogen Impurity ◽

Electronic Screening ◽

Self Consistent ◽

Type Calculation ◽

Cluster Type ◽

Nickel Crystal ◽

Lcao Mo

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Modeling vibrational spectra using the self-consistent charge density-functional tight-binding method. I. Raman spectra

The Journal of Chemical Physics ◽

10.1063/1.1775787 ◽

2004 ◽

Vol 121 (11) ◽

pp. 5171-5178 ◽

Cited By ~ 33

Author(s):

Henryk A. Witek ◽

Keiji Morokuma ◽

Anna Stradomska

Keyword(s):

Charge Density ◽

Raman Spectra ◽

Vibrational Spectra ◽

Density Functional ◽

Tight Binding ◽

The Self ◽

Self Consistent ◽

Tight Binding Method

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Analytical second-order geometrical derivatives of energy for the self-consistent-charge density-functional tight-binding method

The Journal of Chemical Physics ◽

10.1063/1.1775786 ◽

2004 ◽

Vol 121 (11) ◽

pp. 5163-5170 ◽

Cited By ~ 51

Author(s):

Henryk A. Witek ◽

Stephan Irle ◽

Keiji Morokuma

Keyword(s):

Charge Density ◽

Density Functional ◽

Tight Binding ◽

Second Order ◽

The Self ◽

Self Consistent ◽

Tight Binding Method ◽

Derivatives Of

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Description of Phosphate Hydrolysis Reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) Theory. 1. Parameterization

Journal of Chemical Theory and Computation ◽

10.1021/ct800330d ◽

2008 ◽

Vol 4 (12) ◽

pp. 2067-2084 ◽

Cited By ~ 67

Author(s):

Yang Yang ◽

Haibo Yu ◽

Darrin York ◽

Marcus Elstner ◽

Qiang Cui

Keyword(s):

Charge Density ◽

Density Functional ◽

Tight Binding ◽

The Self ◽

Self Consistent ◽

Phosphate Hydrolysis ◽

Hydrolysis Reactions

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Proton Transfer in the Mono- and the Dihydrated Complexes of HF and HCl: An MP2/6-31+G ab Initio Study in the Self-Consistent Reaction Field Model of Solvation

The Journal of Physical Chemistry ◽

10.1021/j100057a012 ◽

1994 ◽

Vol 98 (6) ◽

pp. 1601-1607 ◽

Cited By ~ 41

Author(s):

Christophe Chipot ◽

Leonid G. Gorb ◽

Jean Louis Rivail

Keyword(s):

Proton Transfer ◽

Ab Initio ◽

Field Model ◽

The Self ◽

Ab Initio Study ◽

Reaction Field ◽

Self Consistent

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The self-consistent charge density functional tight binding study on wurtzite nanowire

Computational Materials Science ◽

10.1016/j.commatsci.2009.12.031 ◽

2010 ◽

Vol 49 (4) ◽

pp. S161-S169 ◽

Cited By ~ 14

Author(s):

Vu Ngoc Tuoc

Keyword(s):

Charge Density ◽

Density Functional ◽

Tight Binding ◽

The Self ◽

Binding Study ◽

Self Consistent

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Vibrational Raman Spectra from the Self-Consistent Charge Density Functional Tight Binding Method via Classical Time-Correlation Functions

Journal of Chemical Theory and Computation ◽

10.1021/ct900660x ◽

2010 ◽

Vol 6 (4) ◽

pp. 1240-1255 ◽

Cited By ~ 15

Author(s):

Steve Kaminski ◽

Michael Gaus ◽

Prasad Phatak ◽

David von Stetten ◽

Marcus Elstner ◽

...

Keyword(s):

Charge Density ◽

Raman Spectra ◽

Correlation Functions ◽

Density Functional ◽

Tight Binding ◽

Time Correlation ◽

The Self ◽

Time Correlation Functions ◽

Self Consistent ◽

Tight Binding Method

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A Modified QM/MM Hamiltonian with the Self-Consistent-Charge Density-Functional-Tight-Binding Theory for Highly Charged QM Regions

Journal of Chemical Theory and Computation ◽

10.1021/ct300649f ◽

2012 ◽

Vol 8 (11) ◽

pp. 4293-4304 ◽

Cited By ~ 25

Author(s):

Guanhua Hou ◽

Xiao Zhu ◽

Marcus Elstner ◽

Qiang Cui

Keyword(s):

Charge Density ◽

Density Functional ◽

Tight Binding ◽

The Self ◽

Binding Theory ◽

Self Consistent

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Theoretical prediction of the band offsets at the ZnO/anatase TiO2 and GaN/ZnO heterojunctions using the self-consistent ab initio DFT/GGA-1/2 method

The Journal of Chemical Physics ◽

10.1063/1.4939518 ◽

2016 ◽

Vol 144 (1) ◽

pp. 014704 ◽

Cited By ~ 3

Author(s):

D. Q. Fang ◽

S. L. Zhang

Keyword(s):

Theoretical Prediction ◽

Ab Initio ◽

Anatase Tio2 ◽

The Self ◽

Band Offsets ◽

Self Consistent ◽

Ab Initio Dft

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Simulating Water with the Self-Consistent-Charge Density Functional Tight Binding Method: From Molecular Clusters to the Liquid State†

The Journal of Physical Chemistry A ◽

10.1021/jp070308d ◽

2007 ◽

Vol 111 (26) ◽

pp. 5685-5691 ◽

Cited By ~ 64

Author(s):

Hao Hu ◽

Zhenyu Lu ◽

Marcus Elstner ◽

Jan Hermans ◽

Weitao Yang

Keyword(s):

Charge Density ◽

Liquid State ◽

Density Functional ◽

Tight Binding ◽

Molecular Clusters ◽

The Self ◽

Self Consistent ◽

Tight Binding Method

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Systematic study of vibrational frequencies calculated with the self-consistent charge density functional tight-binding method

Journal of Computational Chemistry ◽

10.1002/jcc.20112 ◽

2004 ◽

Vol 25 (15) ◽

pp. 1858-1864 ◽

Cited By ~ 60

Author(s):

Henryk A. Witek ◽

Keiji Morokuma

Keyword(s):

Charge Density ◽

Systematic Study ◽

Density Functional ◽

Tight Binding ◽

Vibrational Frequencies ◽

The Self ◽

Self Consistent ◽

Tight Binding Method

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