First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels

2014 ◽  
Vol 141 (24) ◽  
pp. 244105 ◽  
Author(s):  
Zhendong Li ◽  
Bingbing Suo ◽  
Wenjian Liu
Keyword(s):  
Excited States ◽  
Matrix Elements ◽  
Coupling Matrix ◽  
Nonadiabatic Coupling ◽  
First Order ◽  
Td Dft

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

Ab initio study of nonadiabatic coupling matrix elements between excited 22A′ and 32A′ electronic states of C2H

2001 ◽  
Vol 336 (1-2) ◽  
pp. 135-142 ◽  
Author(s):  
Alexander M. Mebel ◽  
Michael Baer ◽  
Victor M. Rozenbaum ◽  
Sheng H. Lin
Keyword(s):  
Ab Initio ◽  
Electronic States ◽  
Matrix Elements ◽  
Ab Initio Study ◽  
Coupling Matrix ◽  
Nonadiabatic Coupling

scholarly journals Working equation of LR-TD-DFT First-order polarization propagator approximation

2021 ◽  
Author(s):  
Jacob Pedersen ◽  
Kurt Mikkelsen
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Matrix Elements ◽  
First Order ◽  
Polarization Propagator ◽  
Functional Representation ◽  
Td Dft ◽  
Response Method ◽  
Detailed Derivation ◽  
Explicit Expressions

We present the derivation of a new response method termed rst order po- larization propagator approximation. The electronic structure is given by a density functional representation. We provide a detailed derivation of the method along with explicit expressions for the relevant integrals and matrix elements.

Sign in / Sign up

Export Citation Format

Share Document