Hartree-Fock and Kohn-Sham time-dependent response theory in a second-quantization atomic-orbital formalism suitable for linear scaling

2008 ◽  
Vol 129 (5) ◽  
pp. 054106 ◽  
Author(s):  
Thomas Kjærgaard ◽  
Poul Jørgensen ◽  
Jeppe Olsen ◽  
Sonia Coriani ◽  
Trygve Helgaker
Keyword(s):  
Atomic Orbital ◽  
Time Dependent ◽  
Linear Scaling ◽  
Response Theory ◽  
Second Quantization ◽  
Hartree Fock

Hartree–Fock and Kohn–Sham atomic-orbital based time-dependent response theory

2000 ◽  
Vol 113 (20) ◽  
pp. 8908-8917 ◽  
Author(s):  
Helena Larsen ◽  
Poul Joørgensen ◽  
Jeppe Olsen ◽  
Trygve Helgaker
Keyword(s):  
Atomic Orbital ◽  
Time Dependent ◽  
Response Theory ◽  
Hartree Fock

Direct atomic‐orbital‐based time‐dependent Hartree–Fock calculations of frequency‐dependent polarizabilities

1992 ◽  
Vol 96 (4) ◽  
pp. 2978-2987 ◽  
Author(s):  
Martin Feyereisen ◽  
Jeff Nichols ◽  
Jens Oddershede ◽  
Jack Simons
Keyword(s):  
Atomic Orbital ◽  
Time Dependent ◽  
Frequency Dependent ◽  
Hartree Fock

SOLVING THE SINGLE LAYER MULTICONFIGURATION TIME-DEPENDENT HARTREE–FOCK EQUATION IN SECOND QUANTIZATION REPRESENTATION BASED ON A DECOMPOSITION OF THE OVERALL FOCK SPACE

2013 ◽  
Vol 12 (01) ◽  
pp. 1250105 ◽  
Author(s):  
WENLIANG LI ◽  
X. WENWU ◽  
H. KELI
Keyword(s):  
Fock Space ◽  
Single Layer ◽  
Time Dependent ◽  
Initial Condition ◽  
Imaginary Time ◽  
Second Quantization ◽  
Hartree Fock ◽  
Time Propagation ◽  
Set Up ◽  
Quantization Representation

Very recently, the multilayer multiconfiguration time-dependent Hartree (MCTDH) method based on a decomposition of the overall Fock space in second quantization representation was proposed [Wang H, Thoss M, J Chem Phys131:024114, 2009], and they have presented demonstrative numerical example on vibrationally coupled electron transport. Followed by the thinking, the strategies of the implement of the theory to deal with multielectron dynamics with consideration coulomb interaction were discussed in detail. Some demonstrative calculations have been carried out by using the single layer MCTDHF method. The influences of the different choice way of initial condition, such as the species of basis function, the type of decomposition of the full Fock space, the choice of the spin orbitals, the number of the single particle function and so on, on the imaginary time propagation are mainly studied. The bridge between the generalized theory and the calculation application has been set up.

scholarly journals Theoretical and experimental comparative studies of nonlinear optical properties for selected melaminium compounds

2010 ◽  
Vol 8 (6) ◽  
pp. 1192-1202 ◽  
Author(s):  
Marek Drozd ◽  
Mariusz Marchewka
Keyword(s):  
Optical Properties ◽  
Acetic Acid ◽  
Nonlinear Optical ◽  
Time Dependent ◽  
X Ray ◽  
Hartree Fock ◽  
Optical Applications ◽  
Experimental Values ◽  
Nonlinear Optical Applications ◽  
Theoretical Results

AbstractThe bis(melaminium) sulphate dihydrate, 2,4,6-triamine-1,3,5-triazin-1,3-ium tartrate monohydrate, 2,4,6-triamine-1,3,5-triazin-1-ium hydrogenphthalate, 2,4,6-triamine-1,3,5-triazin-1-ium acetate acetic acid solvate monohydrate, 2,4,6-triamine-1,3,5-triazin-1-ium bis(selenate) trihydrate, melaminium diperchlorate hydrate, melaminium bis(trichloroacetate) monohydrate and melaminium bis(4-hydroxybenzenesulphonate) dihydrate were discovered recently as perspective materials for nonlinear optical applications. On the basis of X-ray structures for eight melaminium compounds the time dependent Hartree Fock (TDHF) method was used for calculation of the polarizability, and first and second hyperpolarizability. Detailed directional studies of calculated hyperpolarizability for all investigated melaminium compounds are shown. The theoretical results are compared with experimental values of β.

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