Beyond Born–Oppenheimer theory for spectroscopic and scattering processes
We review our development on beyond Born–Oppenheimer (BBO) theory and its
implementation on various models and realistic molecular processes as carried out over the …
implementation on various models and realistic molecular processes as carried out over the …
Structure and dynamics of electronically excited molecular systems
S Mahapatra - Wiley Interdisciplinary Reviews: Computational …, 2022 - Wiley Online Library
Abstract Structure and dynamics of electronic excited states of molecular systems is of
contemporary interest to understand a rich variety of processes ranging from molecular …
contemporary interest to understand a rich variety of processes ranging from molecular …
Construction of Beyond Born‐Oppenheimer Based Diabatic Surfaces and Generation of Photoabsorption Spectra: The Touchstone Pyrazine (C4N2H4)
We construct theoretically “exact “and numerically “accurate” Beyond Born‐Oppenheimer
(BBO) based diabatic potential energy surfaces (PESs) of pyrazine (C4N2H4) molecule …
(BBO) based diabatic potential energy surfaces (PESs) of pyrazine (C4N2H4) molecule …
ADT: A Generalized Algorithm and Program for Beyond Born–Oppenheimer Equations of “N” Dimensional Sub-Hilbert Space
The major bottleneck of first principle based beyond Born–Oppenheimer (BBO) treatment
originates from large number and complicated expressions of adiabatic to diabatic …
originates from large number and complicated expressions of adiabatic to diabatic …
The role of electron–nuclear coupling on multi-state photoelectron spectra, scattering processes and phase transitions
We present first principle based beyond Born–Oppenheimer (BBO) theory and its
applications on various models as well as realistic spectroscopic and scattering processes …
applications on various models as well as realistic spectroscopic and scattering processes …
Beyond Born–Oppenheimer based diabatic surfaces of 1, 3, 5-C 6 H 3 F 3+ to generate the photoelectron spectra using time-dependent discrete variable …
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 …
diabatic potential energy surfaces (PESs) of 1, 3, 5-C6H3F3+ over a series [eighteen (18)] of …
Vibronically coupled states: Computational considerations and characterisation of vibronic and rovibronic spectroscopic parameters
The interaction of electronic and nuclear motion–broadly categorised as 'vibronic coupling'–
plays a number of roles in areas that range from molecular dynamics to electronic …
plays a number of roles in areas that range from molecular dynamics to electronic …
A beyond Born–Oppenheimer treatment of C6H6+ radical cation for diabatic surfaces: Photoelectron spectra of its neutral analog using time-dependent discrete …
We employ theoretically “exact” and numerically “accurate” Beyond Born–Oppenheimer
(BBO) treatment to construct diabatic potential energy surfaces (PESs) of the benzene …
(BBO) treatment to construct diabatic potential energy surfaces (PESs) of the benzene …
Conical intersections and nonadiabatic coupling terms in 1, 3, 5-C6H3F3+: A six state beyond Born-Oppenheimer treatment
In order to circumvent numerical inaccuracy originating from the singularity of nonadiabatic
coupling terms (NACTs), we need to perform kinetically coupled adiabatic to potentially …
coupling terms (NACTs), we need to perform kinetically coupled adiabatic to potentially …
An Exhaustive Quantum-Classical Study of C6F6+ Using the Newly Formulated Parallel TDDVR Method
S Sardar - The Journal of Physical Chemistry A, 2024 - ACS Publications
We recently implemented our parallelized quantum-classical dynamical approach, known as
the Time-Dependent Discrete Variable Representation (TDDVR) method, which is applied to …
the Time-Dependent Discrete Variable Representation (TDDVR) method, which is applied to …