3 papers
cond-mat.mtrl-sci2023
Optical excitation from anti-causally corrected real-time dynamics in a minimal basis
Joydev De, Manoar Hossain, Joydeep Bhattacharjee
Here we demonstrate workably accurate estimation of optical excitation threshold for large systems comprising of hundreds of atoms through an anti-causally corrected(ACC) real-time…
cond-mat.mtrl-sci2022
Maximally valent orbitals in systems with non-ideal bond-angles
Joydev De, Sujith N S, Manoar Hossain +1
In pursuit of a minimal basis for systems with non-ideal bond angles, in this work we try to pinpoint the exact orientation of the major overlapping orbitals along the nearest neig…
cond-mat.mtrl-sci2020
Hybrid atomic orbital basis from first principles: Bottom-up mapping of self-energy correction to large covalent systems
Manoar Hossain, Joydev De, Joydeep Bhattacharjee
Construction of hybrid atomic orbitals is proposed as the approximate common eigen states of finite first moment matrices. Their hybridization and orientation can be a-priori tunne…