Molecular wave function and effective adiabatic potentials calculated by extended multi-configuration time-dependent Hartree-Fock method

2015 ◽  
Author(s):  
Tsuyoshi Kato ◽  
Yoshihiro Ide ◽  
Kaoru Yamanouchi
Keyword(s):  
Wave Function ◽  
Time Dependent ◽  
Hartree Fock ◽  
Molecular Wave Function

scholarly journals A TIME-DEPENDENT MULTI-DETERMINANT APPROACH TO NUCLEAR DYNAMICS

2013 ◽  
Vol 22 (06) ◽  
pp. 1350040 ◽  
Author(s):  
G. PUDDU
Keyword(s):  
Wave Function ◽  
Time Evolution ◽  
Krylov Subspace ◽  
Equations Of Motion ◽  
Strength Function ◽  
Time Dependent ◽  
Nuclear Wave Function ◽  
Nuclear Dynamics ◽  
Hartree Fock

We propose a Time-Dependent Multi-Determinant (TDMD) approach to the description of the time evolution of the nuclear wave functions. We use the Dirac variational principle to derive the equations of motion using as ansatz for the nuclear wave function a linear combination of Slater determinants. We prove explicitly that the norm and the energy of the wave function are conserved during the time evolution. This approach is a generalization of the time-dependent Hartree–Fock method to many Slater determinants. We apply this approach to a case study of 6 Li using the N3LO interaction renormalized to four major harmonic oscillator shells. We solve the TDMD equations of motion using Krylov subspace methods of Lanczos type. As an application, we discuss the isoscalar monopole strength function.

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.

Diabatic aspects of single-particle motion within the time-dependent Hartree-Fock theory

1983 ◽  
Vol 314 (3) ◽  
pp. 309-316 ◽  
Author(s):  
W. Cassing ◽  
A. K. Dhar ◽  
A. Lukasiak ◽  
W. N�renberg
Keyword(s):  
Single Particle ◽  
Particle Motion ◽  
Time Dependent ◽  
Hartree Fock ◽  
Single Particle Motion
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