scholarly journals Restricted Hartree Fock using complex-valued orbitals: A long-known but neglected tool in electronic structure theory

2015 ◽  
Vol 142 (2) ◽  
pp. 024104 ◽  
Author(s):  
David W. Small ◽  
Eric J. Sundstrom ◽  
Martin Head-Gordon
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Hartree Fock ◽  
Complex Valued

scholarly journals Toward a muon-specific electronic structure theory: effective electronic Hartree–Fock equations for muonic molecules

2018 ◽  
Vol 20 (6) ◽  
pp. 4466-4477 ◽  
Author(s):  
Milad Rayka ◽  
Mohammad Goli ◽  
Shant Shahbazian
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Hartree Fock ◽  
Number Of Species

A set of novel effective Hartree–Fock equations are derived for muonic molecules and implemented computationally for a number of species.

scholarly journals Electronic Structure Theory for X-Ray Absorption and Photoemission Spectroscopy

2021 ◽  
pp. 63-81
Author(s):  
Peter Krüger
Keyword(s):  
Electronic Structure ◽  
Electron Correlation ◽  
Density Functional ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Photoemission Spectroscopy ◽  
Functional Theory ◽  
X Ray ◽  
Hartree Fock ◽  
X Ray Absorption

AbstractThe principles of X-ray absorption and photoemission spectroscopy calculations are introduced and the basics of electronic structure theory, including the Hartree–Fock approximation, density functional theory, its time-dependent version and quasiparticle theory are reviewed on an elementary level. Emphasis is put on polarization effects and the role played by electron correlation.

The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

2014 ◽  
Vol 185 (3) ◽  
pp. 1074-1080 ◽  
Author(s):  
Upakarasamy Lourderaj ◽  
Rui Sun ◽  
Swapnil C. Kohale ◽  
George L. Barnes ◽  
Wibe A. de Jong ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Software Package ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Chemical Dynamics ◽  
Tight Coupling ◽  
Dynamics Simulations
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