MacroQC 1.0: An Electronic Structure Theory Software for Large-Scale Applications

The Journal of Chemical Physics ◽

10.1063/5.0077823 ◽

2022 ◽

Author(s):

Uğur Bozkaya ◽

Betül Ermiş ◽

Yavuz Alagöz ◽

Asli Unal ◽

Ali Kaan Uyar

Keyword(s):

Electronic Structure ◽

Large Scale ◽

Electronic Structure Theory ◽

Structure Theory

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Krylov Subspace Method for Molecular Dynamics Simulation Based on Large-Scale Electronic Structure Theory

Journal of the Physical Society of Japan ◽

10.1143/jpsj.73.1519 ◽

2004 ◽

Vol 73 (6) ◽

pp. 1519-1524 ◽

Author(s):

Ryu Takayama ◽

Takeo Hoshi ◽

Takeo Fujiwara

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulation ◽

Large Scale ◽

Krylov Subspace ◽

Electronic Structure Theory ◽

Dynamics Simulation ◽

Structure Theory ◽

Subspace Method ◽

Simulation Based

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Linear algebraic calculation of the Green’s function for large-scale electronic structure theory

Physical Review B ◽

10.1103/physrevb.73.165108 ◽

2006 ◽

Vol 73 (16) ◽

Author(s):

R. Takayama ◽

T. Hoshi ◽

T. Sogabe ◽

S.-L. Zhang ◽

T. Fujiwara

Keyword(s):

Electronic Structure ◽

Green’S Function ◽

Green's Function ◽

Large Scale ◽

Electronic Structure Theory ◽

Structure Theory ◽

Algebraic Calculation

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Large-scale electronic structure theory for simulating nanostructure processes

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/18/48/006 ◽

2006 ◽

Vol 18 (48) ◽

pp. 10787-10802 ◽

Author(s):

T Hoshi ◽

T Fujiwara

Keyword(s):

Electronic Structure ◽

Large Scale ◽

Electronic Structure Theory ◽

Structure Theory

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Large-scale electronic-structure theory and nanoscale defects formed in cleavage process of silicon

Physica B Condensed Matter ◽

10.1016/j.physb.2005.12.243 ◽

2006 ◽

Vol 376-377 ◽

pp. 975-978 ◽

Author(s):

T. Hoshi ◽

R. Takayama ◽

Y. Iguchi ◽

T. Fujiwara

Keyword(s):

Electronic Structure ◽

Large Scale ◽

Electronic Structure Theory ◽

Structure Theory ◽

Cleavage Process

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Berry Phases in Electronic Structure Theory

10.1017/9781316662205 ◽

2018 ◽

Author(s):

David Vanderbilt

Keyword(s):

Electronic Structure ◽

Electronic Structure Theory ◽

Structure Theory ◽

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ChemInform Abstract: Direct Chemical Dynamics Simulations: Coupling of Classical and Quasiclassical Trajectories with Electronic Structure Theory

10.1002/chin.201348274 ◽

2013 ◽

Vol 44 (48) ◽

pp. no-no

Author(s):

Manikandan Paranjothy ◽

Rui Sun ◽

Yu Zhuang ◽

William L. Hase

Keyword(s):

Electronic Structure ◽

Electronic Structure Theory ◽

Structure Theory ◽

Chemical Dynamics ◽

Quasiclassical Trajectories ◽

Dynamics Simulations

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A rigorous and optimized strategy for the evaluation of the Boys function kernel in molecular electronic structure theory

Journal of Computational Chemistry ◽

10.1002/jcc.23935 ◽

2015 ◽

Vol 36 (18) ◽

pp. 1390-1398 ◽

Author(s):

Alexander K. H. Weiss ◽

Christian Ochsenfeld

Keyword(s):

Electronic Structure ◽

Electronic Structure Theory ◽

Structure Theory ◽

Molecular Electronic ◽

Molecular Electronic Structure ◽

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Modeling Polymorphic Molecular Crystals with Electronic Structure Theory

Chemical Reviews ◽

10.1021/acs.chemrev.5b00648 ◽

2016 ◽

Vol 116 (9) ◽

pp. 5567-5613 ◽

Author(s):

Gregory J. O. Beran

Keyword(s):

Electronic Structure ◽

Molecular Crystals ◽

Electronic Structure Theory ◽

Structure Theory

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Occupation probabilities as variables in electronic structure theory: cooper pairing, OP-NSOFT-Cs,t, and the homogeneous electron liquid

The European Physical Journal B ◽

10.1140/epjb/e2018-90242-2 ◽

2018 ◽

Vol 91 (10) ◽

Author(s):

Ralph Gebauer ◽

Morrel H. Cohen ◽

Roberto Car

Keyword(s):

Electronic Structure ◽

Electronic Structure Theory ◽

Structure Theory ◽

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Electronic structure theory for small metallic particles

Heterogeneous Atmospheric Chemistry - Geophysical Monograph Series ◽

10.1029/gm026p0077 ◽

1982 ◽

pp. 77-86

Author(s):

R. P. Messmer

Keyword(s):

Electronic Structure ◽

Electronic Structure Theory ◽

Structure Theory ◽

Metallic Particles

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