Semi-classical formulation of time-dependent discrete variable representation method

2004 ◽  
Vol 98 (5) ◽  
pp. 434-446 ◽  
Author(s):  
Panchanan Puzari ◽  
Satrajit Adhikari
Keyword(s):  
Time Dependent ◽  
Discrete Variable ◽  
Discrete Variable Representation ◽  
Classical Formulation ◽  
Representation Method ◽  
Variable Representation

Rovibrational spectroscopic constants of the interaction between ammonia and metallo-phthalocyanines: a theoretical protocol for ammonia sensor design

2017 ◽  
Vol 19 (17) ◽  
pp. 10843-10853 ◽  
Author(s):  
Alan R. Baggio ◽  
Daniel F. S. Machado ◽  
Valter H. Carvalho-Silva ◽  
Leonardo G. Paterno ◽  
Heibbe Cristhian B. de Oliveira
Keyword(s):  
Dft Calculations ◽  
Theoretical Approach ◽  
Schrodinger Equation ◽  
Spectroscopic Constants ◽  
Sensor Design ◽  
Discrete Variable ◽  
Ammonia Sensor ◽  
Discrete Variable Representation ◽  
Representation Method ◽  
Variable Representation

We developed an adapted theoretical approach based on DFT calculations (B3LYP) and the nuclear Schrödinger equation using the Discrete Variable Representation method to model the interaction of ammonia with metallo-phthalocyanines.

Imaginary-Time Time-Dependent Density Functional Calculation of Excited States of Atoms Using CWDVR Approach

2021 ◽  
Vol 323 ◽  
pp. 14-20
Author(s):  
Naranchimeg Dagviikhorol ◽  
Munkhsaikhan Gonchigsuren ◽  
Lochin Khenmedekh ◽  
Namsrai Tsogbadrakh ◽  
Ochir Sukh
Keyword(s):  
Excited States ◽  
Density Functional ◽  
Time Dependent ◽  
Discrete Variable ◽  
Coulomb Wave Function ◽  
Discrete Variable Representation ◽  
Density Functional Calculation ◽  
Imaginary Time ◽  
Sham Equation ◽  
Variable Representation

We have calculated the energies of excited states for the He, Li, and Be atoms by the time dependent self-consistent Kohn Sham equation using the Coulomb Wave Function Discrete Variable Representation CWDVR) approach. The CWDVR approach was used the uniform and optimal spatial grid discretization to the solution of the Kohn-Sham equation for the excited states of atoms. Our results suggest that the CWDVR approach is an efficient and precise solutions of excited-state energies of atoms. We have shown that the calculated electronic energies of excited states for the He, Li, and Be atoms agree with the other researcher values.

THEORETICAL STUDY OF FISSION OF SIMPLE METAL CLUSTERS USING A JELLIUM MODEL

1996 ◽  
Vol 03 (01) ◽  
pp. 613-616
Author(s):  
HIROYASU KOIZUMI ◽  
SATORU SUGANO
Keyword(s):  
Metal Clusters ◽  
Correction Method ◽  
Shell Correction ◽  
Discrete Variable ◽  
Jellium Model ◽  
Discrete Variable Representation ◽  
Simple Metal ◽  
Representation Method ◽  
Sine Functions ◽  
Variable Representation

Fission of simple metal clusters is investigated using a jellium model which allows axial symmetrical deformations and fission. The Kohn-Sham equations for the jellium model are solved by the discrete-variable representation method where the zeros of the sine functions and the zeros of the 0th order Bessel functions are used for the basis for z-coordinate and ρ-coordinate, respectively. The comparison between the jellium model results and the shell-correction method results is made.

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