Application of discrete variable representation to planar H2+ in strong xuv laser fields

2012 ◽  
Vol 137 (9) ◽  
pp. 094101 ◽  
Author(s):  
Qi-Cheng Ning ◽  
Liang-You Peng ◽  
Xue-Feng Hou ◽  
Zhen Xu ◽  
Qihuang Gong
Keyword(s):  
Discrete Variable ◽  
Discrete Variable Representation ◽  
Laser Fields ◽  
Variable Representation

THE APPLICATION OF BESSEL DISCRETE VARIABLE REPRESENTATION TO ATOMIC HYDROGEN IN INTENSE LASER FIELDS

2007 ◽  
Vol 06 (04) ◽  
pp. 823-831
Author(s):  
KAI-JUN YUAN ◽  
ZHIGANG SUN ◽  
SHU-LIN CONG ◽  
NANQUAN LOU
Keyword(s):  
Atomic Hydrogen ◽  
Intense Laser ◽  
Discrete Variable ◽  
Intense Laser Fields ◽  
Discrete Variable Representation ◽  
High Order Harmonic Generation ◽  
Laser Fields ◽  
Singular Terms ◽  
High Order Harmonic ◽  
Variable Representation

The Bessel discrete variable representation (DVR) method is tested to describe the interaction of atomic hydrogen with intense laser fields by numerically solving the time-dependent Schrödinger equation. Using the Bessel functions of the first kind, the singular terms, r-2 or r-1 at the origin, in the kinetic energy operators are analytically solved. As an illustration example, the high-order harmonic generation (HOHG) spectra in atomic hydrogen is calculated in length and acceleration forms. From the numerical results, it is concluded that this simple Bessel DVR may be a useful method for describing the interaction of atomic hydrogen with intense laser fields.

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.

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