Beyond Born-Oppenheimer Based Diabatic Surfaces of 1,3,5-C6H3F3+ to Generate the Photoelectron Spectra Using Time-Dependent Discrete Variable Representation Approach

2021 ◽  
Author(s):  
Soumya Mukherjee ◽  
Satyam Ravi ◽  
Joy Dutta ◽  
Subhankar Sardar ◽  
Satrajit Adhikari
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Photoelectron Spectra ◽  
Time Dependent ◽  
Two Dimensional ◽  
Discrete Variable ◽  
Discrete Variable Representation ◽  
Energy Surfaces ◽  
Variable Representation

In this article, Beyond Born-Oppenheimer (BBO) treatment is implemented to construct diabatic potential energy surfaces (PESs) of 1,3,5-C6H3F3+ over a series [eighteen (18)] of two-dimensional (2D) nuclear planes constituted with...

NEARLY LINEAR SCALABILITY OF TIME-DEPENDENT DISCRETE VARIABLE REPRESENTATION (TDDVR) METHOD FOR THE DYNAMICS OF MULTI-SURFACE MULTI-MODE HAMILTONIAN

2013 ◽  
Vol 12 (05) ◽  
pp. 1350042 ◽  
Author(s):  
BASIR AHAMED KHAN ◽  
SUBHANKAR SARDAR ◽  
TAPAS SAHOO ◽  
PRANAB SARKAR ◽  
SATRAJIT ADHIKARI
Keyword(s):  
Quantum Dynamics ◽  
Radiative Decay ◽  
Electronic States ◽  
Photoelectron Spectra ◽  
Time Dependent ◽  
Basis Set ◽  
Discrete Variable ◽  
Discrete Variable Representation ◽  
Variable Representation ◽  
Multi Mode

Time-Dependent Discrete Variable Representation (TDDVR) method was implemented by involving "classical" trajectories on each degrees of freedom (DOF) for the dynamics of multi-surface multi-mode Hamiltonian. The major focus of this article is to explore the efficiency of the serial and parallelized TDDVR algorithm for relatively large dimensional quantum dynamics in presence of non-adiabaticity among the electronic states. As a model system, the complex photoelectron spectra and non-radiative decay dynamics of trifluoroacetonitrile radical cation ( CF3CN+ ) are theoretically simulated with the aid of such parallelized algorithm, where the five lowest electronic states (X2E, A2A1, B2A2, C2A1, and D2E) of the Hamiltonian are interconnected through several conical intersections in the vicinity of Frank–Condon region with twelve (12) active vibrational modes. The Jahn–Teller splitting of the X2E and D2E states makes the coupled five-surface system to a more challenging quantum dynamical seven-surface twelve-mode model. The results obtained from the TDDVR approach show very good agreement with the profiles of both Multi Configuration Time-Dependent Hartree (MCTDH) methodology and experimental technique, where its' sequencial and parallelized algorithm depict closely linear scalability with the increasing number of basis set vis-a-vis DOFs.

TETRAHEDRAL SYMMETRY IN NUCLEI: NEW PREDICTIONS BASED ON THE COLLECTIVE MODEL

2011 ◽  
Vol 20 (02) ◽  
pp. 500-506 ◽  
Author(s):  
A. DOBROWOLSKI ◽  
A. GÓŹDŹ ◽  
K. MAZUREK ◽  
J. DUDEK
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Collective Model ◽  
Time Dependent ◽  
Two Dimensional ◽  
Tetrahedral Symmetry ◽  
Hartree Fock ◽  
Model Solutions ◽  
Energy Surfaces

We apply the standard collective nuclear Hamiltonian derived in the literature with the help of the Adiabatic Time Dependent Hartree-Fock (ATDHF) theory. We use a schematic two-dimensional collective space spanned by the axial-quadrupole (α20) vs. tetrahedral (α32) deformations together with the potential energy surfaces calculated microscopically. We illustrate and discuss the collective-model solutions suggesting that the tetrahedral-symmetry nuclei may generate sizeable quadrupole transitions: this result is in contrast to the previous expectations and/or predictions.

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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