2 papers
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…