12 citations · 28 across the 9 of their papers we have counts for
10 papers
A Unified Dielectric-Dependent Hybrid Functional for Accurate Band Gaps across Dimensions
Subrata Jana, Manoar Hossain, Arghya Ghosh +3
Predicting fundamental band gaps across material classes and dimensionalities remains a central challenge in electronic-structure theory. Here, we show that intrinsic dielectric sc…
An exciting approach to theoretical spectroscopy
Martí Raya-Moreno, Alexander Buccheri, Noah Alexy Dasch +27
Theoretical spectroscopy, and more generally, electronic-structure theory, are powerful concepts for describing the complex many-body interactions in materials. They comprise a var…
Otus Supercomputer
Sadaf Ehtesabi, Manoar Hossain, Tobias Kenter +12
Otus is a high-performance computing cluster that was launched in 2025 and is operated by the Paderborn Center for Parallel Computing (PC2) at Paderborn University in Germany. The…
Advancing excited-state properties of two-dimensional materials using a dielectric-dependent hybrid functional
Arghya Ghosh, Subrata Jana, Manoar Hossain +3
Predicting accurate band gaps and optical properties of lower-dimensional materials, including two-dimensional van der Waals (vdW) materials and their heterostructures, remains a c…
Accurate and efficient prediction of the band gaps and optical spectra of chalcopyrite semiconductors from a non-empirical range-separated dielectric-dependent hybrid: Comparison with many-body perturbation theory
Arghya Ghosh, Subrata Jana, Dimple Rani +3
The accurate prediction of electronic and optical properties in chalcopyrite semiconductors has been a persistent challenge for density functional theory (DFT) based approaches. Ad…
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…