Calculating Derivative Couplings between Time-Dependent Hartree–Fock Excited States with Pseudo-Wavefunctions

2014 ◽  
Vol 119 (24) ◽  
pp. 7140-7149 ◽  
Author(s):  
Ethan C. Alguire ◽  
Qi Ou ◽  
Joseph E. Subotnik
Keyword(s):  
Excited States ◽  
Time Dependent ◽  
Hartree Fock

scholarly journals Multiresolution quantum chemistry in multiwavelet bases: excited states from time-dependent Hartree–Fock and density functional theory via linear response

2015 ◽  
Vol 17 (47) ◽  
pp. 31405-31416 ◽  
Author(s):  
Takeshi Yanai ◽  
George I. Fann ◽  
Gregory Beylkin ◽  
Robert J. Harrison
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemistry ◽  
Numerical Method ◽  
Excited States ◽  
Multiresolution Analysis ◽  
Linear Response ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Hartree Fock

A fully numerical method for the time-dependent Hartree–Fock and density functional theory (TD-HF/DFT) with the Tamm–Dancoff (TD) approximation is presented in a multiresolution analysis (MRA) approach.

Time-dependent coupled Hartree–Fock calculations of triplet excited states of closed-shell atoms

1985 ◽  
Vol 63 (10) ◽  
pp. 1278-1281 ◽  
Author(s):  
B. Kundu ◽  
P. K. Mukherjee
Keyword(s):  
Excited States ◽  
Excitation Spectrum ◽  
Reasonable Agreement ◽  
Closed Shell ◽  
Time Dependent ◽  
Perturbation Operator ◽  
Hartree Fock ◽  
Effective Form ◽  
Forbidden Transitions ◽  
Triplet Excited States

The nonrelativistic, time-dependent coupled Hartree–Fock theory has been applied to generate the excitation spectrum of two-electron atoms for the forbidden transitions 11S → n3S(n = 2, …, 8), and transition properties are estimated. A simple but effective form of the time-dependent perturbation operator is chosen to get such an excitation spectrum. Reasonable agreement is observed with the available experimental and theoretical estimates.

Oscillator strengths for highly stripped ions of carbon isoelectronic sequence

1995 ◽  
Vol 73 (9-10) ◽  
pp. 554-558 ◽  
Author(s):  
T. K. Ghosh ◽  
D. Ray ◽  
P. K. Mukherjee
Keyword(s):  
Oscillator Strength ◽  
Quantum Number ◽  
Excited States ◽  
Principal Quantum Number ◽  
Oscillator Strengths ◽  
Time Dependent ◽  
Isoelectronic Sequence ◽  
Hartree Fock ◽  
First Time

Time-dependent coupled Hartree–Fock theory was applied to estimate the allowed oscillator strengths of the astrophysically important highly stripped ions of the carbon isoelectronic sequence Ne4+, Mg6+, Si8+, S10+, Ar12+, Ca14+, and Ti16+ from their ground and valence-excited states up to principal quantum number n = 6. Oscillator-strength values compare favourably with the existing available data and many of the results are reported for the first time.

Time-dependent behavior of nitric oxide excited states under the effect of electron impact

2021 ◽  
Vol 28 (2) ◽  
pp. 024503
Author(s):  
Mohammed amin Ferdi ◽  
Abdelaaziz Bouziane ◽  
Mourad Djebli
Keyword(s):  
Nitric Oxide ◽  
Electron Impact ◽  
Excited States ◽  
Time Dependent ◽  
Dependent Behavior
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