First‐order nonadiabatic coupling matrix elements from multiconfigurational self‐consistent‐field response theory

1992 ◽  
Vol 97 (10) ◽  
pp. 7573-7584 ◽  
Author(s):  
Keld Lars Bak ◽  
Poul Jo/rgensen ◽  
Hans Jo/rgen Aa. Jensen ◽  
Jeppe Olsen ◽  
Trygve Helgaker
Keyword(s):  
Matrix Elements ◽  
Response Theory ◽  
Coupling Matrix ◽  
Nonadiabatic Coupling ◽  
First Order ◽  
Consistent Field ◽  
Self Consistent ◽  
Field Response ◽  
Self Consistent Field

OPTICAL TRANSITIONS IN A PARABOLIC GaAs/Ga1-xAlxAs SUPERLATTICES

2001 ◽  
Vol 08 (03n04) ◽  
pp. 321-325
Author(s):  
ŞAKIR ERKOÇ ◽  
HATICE KÖKTEN
Keyword(s):  
Transition Matrix ◽  
Optical Transition ◽  
Matrix Elements ◽  
Electron States ◽  
Parabolic Potential ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Transition Matrix Elements ◽  
Scf Calculations

We have performed self-consistent field (SCF) calculations of the electronic structure of GaAs/Ga 1-x Al x As superlattices with parabolic potential profile within the effective mass theory. We have calculated the optical transition matrix elements involving transitions from the hole states to the electron states, and we have also computed the oscillator strength matrix elements for the transitions among the electron states.

Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory

2007 ◽  
Vol 126 (15) ◽  
pp. 154108 ◽  
Author(s):  
Sonia Coriani ◽  
Stinne Høst ◽  
Branislav Jansík ◽  
Lea Thøgersen ◽  
Jeppe Olsen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Linear Scaling ◽  
Molecular Response ◽  
Response Theory ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

scholarly journals Open-ended formulation of self-consistent field response theory with the polarizable continuum model for solvation

2017 ◽  
Vol 19 (1) ◽  
pp. 366-379 ◽  
Author(s):  
Roberto Di Remigio ◽  
Maarten T. P. Beerepoot ◽  
Yann Cornaton ◽  
Magnus Ringholm ◽  
Arnfinn Hykkerud Steindal ◽  
...  
Keyword(s):  
Cross Sections ◽  
Arbitrary Order ◽  
Polarizable Continuum Model ◽  
Response Functions ◽  
Response Theory ◽  
Consistent Field ◽  
Field Response ◽  
Self Consistent Field ◽  
Polarizable Continuum ◽  
Theory Framework

We present the first derivation and implementation of an open-ended SCF response theory framework including solvent effects to derive expressions for arbitrary order response functions and their residues, essential for evaluating multiphoton absorption cross sections.

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