25 citations · 59 across the 13 of their papers we have counts for
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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…
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…
Self-energy corrected tight binding parameters for few p-block semiconductors in the hybridized atomic orbital basis constructed from first principles
Manoar Hossain, Joydeep Bhattacharjee
We present self-energy corrected tight-binging(TB) parameters in the basis of the directed hybridised atomic orbitals constructed from first principles, for nano-diamonds as well a…
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…
Transferability of self-energy correction in tight-binding basis constructed from first principles
Manoar Hossain, Joydeep Bhattacharjee
We demonstrate in this work the transferability of self-energy(SE) correction(SEC) of Kohn-Sham(KS) single particle states from smaller to larger systems, when mapped through local…
A synergistic view of magnetism, chemical activation, and ORR as well as OER catalysis of carbon doped hexagonal boron nitride from first-principles
Rita Maji, Joydeep Bhattacharjee
Carbon(C) doped hexagonal boron nitride(hBN) has been experimentally reported in recent years to be a possible catalytic host to oxygen reduction reaction(ORR), as well as a possib…