S. Adhikari

collaborators

2 papers

physics.chem-ph2026

\textit{Ab Initio} Adiabatic Potential Energy Surfaces and Non-adiabatic Couplings for O $_{3}$ : Construction of Four State Diabatic Hamiltonian

Avik Guchait, Gourhari Jana, Satyam Ravi +2

We compute highly accurate first principle based \textit{ab initio} adiabatic potential energy surfaces (PESs) using State-Averaged Multi-Configurational Self-Consistent Field (SA-…

cond-mat.mtrl-sci2025

Construction of First Principle Based Adiabatic and Diabatic Hamiltonian for TiO $_{6}^{8 -}$ unit of BaTiO $_{3}$ Crystal: Photoemission Spectra and Ferroelectricity

Mantu Kumar Sah, Soumya Mukherjee, Satyam Ravi +1

The ferroelectric property of BaTiO $_{3}$ crystal arises from the strong Pseudo Jahn-Teller (PJT) interactions between the non-degenerate ground electronic state, $^{1} A_{1 g}$ and the…

\textit{Ab Initio} Adiabatic Potential Energy Surfaces and Non-adiabatic Couplings for O3​: Construction of Four State Diabatic Hamiltonian

Construction of First Principle Based Adiabatic and Diabatic Hamiltonian for TiO68−​ unit of BaTiO3​ Crystal: Photoemission Spectra and Ferroelectricity

\textit{Ab Initio} Adiabatic Potential Energy Surfaces and Non-adiabatic Couplings for O $_{3}$ : Construction of Four State Diabatic Hamiltonian

Construction of First Principle Based Adiabatic and Diabatic Hamiltonian for TiO $_{6}^{8 -}$ unit of BaTiO $_{3}$ Crystal: Photoemission Spectra and Ferroelectricity