An efficient, fragment-based electronic structure method for molecular systems: Self-consistent polarization with perturbative two-body exchange and dispersion

2011 ◽  
Vol 134 (9) ◽  
pp. 094118 ◽  
Author(s):  
Leif D. Jacobson ◽  
John M. Herbert
Keyword(s):  
Electronic Structure ◽  
Molecular Systems ◽  
Self Consistent

scholarly journals Quantum HF/DFT-embedding algorithms for electronic structure calculations: Scaling up to complex molecular systems

2021 ◽  
Vol 154 (11) ◽  
pp. 114105
Author(s):  
Max Rossmannek ◽  
Panagiotis Kl. Barkoutsos ◽  
Pauline J. Ollitrault ◽  
Ivano Tavernelli
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Scaling Up ◽  
Molecular Systems ◽  
Structure Calculations

scholarly journals Electronic structure of TiSe2 from a quasi-self-consistent G0W0 approach

2021 ◽  
Vol 103 (7) ◽  
Author(s):  
Maria Hellgren ◽  
Lucas Baguet ◽  
Matteo Calandra ◽  
Francesco Mauri ◽  
Ludger Wirtz
Keyword(s):  
Electronic Structure ◽  
Self Consistent

Quantum mechanical computations on very large molecular systems: The local self-consistent field method

1994 ◽  
Vol 15 (3) ◽  
pp. 269-282 ◽  
Author(s):  
Vincent Théry ◽  
Daniel Rinaldi ◽  
Jean-Louis Rivail ◽  
Bernard Maigret ◽  
György G. Ferenczy
Keyword(s):  
Field Method ◽  
Quantum Mechanical ◽  
Molecular Systems ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Quantum Mechanical Computations

Self-consistent local-orbital calculation of the surface electronic structure of Ni (100)

1980 ◽  
Vol 21 (6) ◽  
pp. 2055-2059 ◽  
Author(s):  
F. J. Arlinghaus ◽  
J. G. Gay ◽  
J. R. Smith
Keyword(s):  
Electronic Structure ◽  
Surface Electronic Structure ◽  
Self Consistent

A novel self-consistent theory of the electronic structure of inversion layers in InSb MIS structures

1986 ◽  
Vol 134 (2) ◽  
pp. 837-845 ◽  
Author(s):  
J.-P. Zöllner ◽  
H. Übensee ◽  
G. Paasch ◽  
T. Fiedler ◽  
G. Gobsch
Keyword(s):  
Electronic Structure ◽  
Consistent Theory ◽  
Self Consistent ◽  
Mis Structures
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