Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties

M. Elstner; D. Porezag; G. Jungnickel; J. Elsner; M. Haugk; Th. Frauenheim; S. Suhai; G. Seifert

doi:10.1103/physrevb.58.7260

Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties

Physical Review B ◽

10.1103/physrevb.58.7260 ◽

1998 ◽

Vol 58 (11) ◽

pp. 7260-7268 ◽

Cited By ~ 2532

Author(s):

M. Elstner ◽

D. Porezag ◽

G. Jungnickel ◽

J. Elsner ◽

M. Haugk ◽

...

Keyword(s):

Charge Density ◽

Density Functional ◽

Tight Binding ◽

Complex Materials ◽

Materials Properties ◽

Self Consistent ◽

Tight Binding Method

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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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The treatment of solvation by a generalized Born model and a self-consistent charge-density functional theory-based tight-binding method

Journal of Computational Chemistry ◽

10.1002/jcc.10164 ◽

2002 ◽

Vol 23 (15) ◽

pp. 1404-1415 ◽

Cited By ~ 6

Author(s):

Li Xie ◽

Haiyan Liu

Keyword(s):

Density Functional Theory ◽

Charge Density ◽

Density Functional ◽

Tight Binding ◽

Functional Theory ◽

Generalized Born ◽

Born Model ◽

Self Consistent ◽

Tight Binding Method ◽

Generalized Born Model

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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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Application of the Computationally Efficient Self-Consistent-Charge Density-Functional Tight-Binding Method to Magnesium-Containing Molecules†

The Journal of Physical Chemistry A ◽

10.1021/jp071701m ◽

2007 ◽

Vol 111 (26) ◽

pp. 5743-5750 ◽

Cited By ~ 13

Author(s):

Zheng-Li Cai ◽

Philip Lopez ◽

Jeffrey R. Reimers ◽

Qiang Cui ◽

Marcus Elstner

Keyword(s):

Charge Density ◽

Density Functional ◽

Tight Binding ◽

Computationally Efficient ◽

Self Consistent ◽

Tight Binding Method

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A parallel code for a self-consistent charge density functional based tight binding method: Total energy calculations for extended systems

Computational Materials Science ◽

10.1016/s0927-0256(98)00095-0 ◽

1999 ◽

Vol 13 (4) ◽

pp. 239-251 ◽

Cited By ~ 9

Author(s):

M. Haugk ◽

J. Elsner ◽

Th. Heine ◽

Th. Frauenheim ◽

G. Seifert

Keyword(s):

Total Energy ◽

Charge Density ◽

Density Functional ◽

Tight Binding ◽

Energy Calculations ◽

Extended Systems ◽

Self Consistent ◽

Tight Binding Method ◽

Parallel Code

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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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Adsorption of NO2, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding method

Materials Research Express ◽

10.1088/2053-1591/ab8b8b ◽

2020 ◽

Vol 7 (5) ◽

pp. 055005 ◽

Cited By ~ 4

Author(s):

Kriengkri Timsorn ◽

Chatchawal Wongchoosuk

Keyword(s):

Boron Nitride ◽

Charge Density ◽

Density Functional ◽

Tight Binding ◽

Boron Nitride Nanotubes ◽

Amine Functionalized ◽

Self Consistent ◽

Tight Binding Method

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Class IV Charge Model for the Self-Consistent Charge Density-Functional Tight-Binding Method

The Journal of Physical Chemistry A ◽

10.1021/jp037288+ ◽

2004 ◽

Vol 108 (13) ◽

pp. 2545-2549 ◽

Cited By ~ 32

Author(s):

Jaroslaw A. Kalinowski ◽

Bogdan Lesyng ◽

Jason D. Thompson ◽

Christopher J. Cramer ◽

Donald G. Truhlar

Keyword(s):

Charge Density ◽

Density Functional ◽

Tight Binding ◽

The Self ◽

Charge Model ◽

Self Consistent ◽

Tight Binding Method ◽

Class Iv

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