Manoj K. Harbola

Indian Institute of Technology Kanpur — India

Physics and Astronomy · Physical Sciences

25h-index2.0kcitations133works1.02yr avg
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Research Topics

Advanced Chemical Physics Studies(95), Spectroscopy and Quantum Chemical Studies(44), Advanced Physical and Chemical Molecular Interactions(23), Molecular Junctions and Nanostructures(20), Machine Learning in Materials Science(15)

Publications133 total

Kinetic energy constructed from exact gradient expansion of second order in uniform gas limit
arXiv (Cornell University)·2025Open Access
Kinetic energy constructed from exact gradient expansion of second order in uniform gas limit
ArXiv.org·2025Open Access
Levy–Perdew–Sahni equation and its application to perform atomic calculations
The Journal of Chemical Physics·2025
On the action for a charged particle moving in a magnetic field
American Journal of Physics·2025
Levy–Perdew–Sahni Equation and the Kohn–Sham Inversion Problem
2024· 1 citedOpen Access
Density functional theory of material design: fundamentals and applications—II
Oxford Open Materials Science·2024· 5 citedOpen Access
Solving time-independent Schrödinger equation variationally using random numbers
European Journal of Physics·2023Open Access
Density Functional Theory of Material Design$:$ Fundamentals and Applications$-II$
arXiv (Cornell University)·2023Open Access
Calculation of bandgaps in bulk and 2D materials using Harbola-Sahni and van Leeuwen-Baerends potentials
Elsevier eBooks·2023
Using random numbers to obtain Kohn-Sham potential for a given density
Chemical Physics Letters·2021· 2 citedOpen Access
Corrigendum: Semianalytical wavefunctions and Kohn–Sham exchange–correlation potentials for two-electron atomic systems in two-dimensions (2020 <i>J. Phys. B: At. Mol. Opt. Phys.</i> <b>53</b> 035001)
Journal of Physics B Atomic Molecular and Optical Physics·2021
Density-functional theory of material design: fundamentals and applications-I
Oxford Open Materials Science·2020· 15 citedOpen Access
A general penalty method for density‐to‐potential inversion
International Journal of Quantum Chemistry·2020· 3 citedOpen Access
Accurate effective potential for density amplitude and the corresponding Kohn–Sham exchange–correlation potential calculated from approximate wavefunctions
Journal of Physics B Atomic Molecular and Optical Physics·2020· 19 citedOpen Access
Exploring the role of electronic structure on photo-catalytic behavior of carbon-nitride polymorphs
Carbon·2020· 40 citedOpen Access
Adiabatic connection in density functional theory in two-dimensions: A semi-analytic wavefunction based study for two-electron atomic systems
The Journal of Chemical Physics·2019· 1 cited
Semianalytical wavefunctions and Kohn–Sham exchange-correlation potentials for two-electron atomic systems in two-dimensions
Journal of Physics B Atomic Molecular and Optical Physics·2019· 7 cited
Simple correction to bandgap problems in IV and III–V semiconductors: an improved, local first-principles density functional theory
Journal of Physics Condensed Matter·2019Open Access
Universal nature of different methods of obtaining the exact Kohn–Sham exchange-correlation potential for a given density
Journal of Physics B Atomic Molecular and Optical Physics·2019· 30 citedOpen Access
An improved first-principles density functional theory for the solution of band gap problems in IV and III-V semiconductors
arXiv (Cornell University)·2018Open Access
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Frequent Co-authors

Viraht Sahni(15), Arup Banerjee(5), Prashant Singh(5), Prasanjit Samal(4), D. D. Johnson(3), Abhijit Mookerjee(3), Rabeet Singh(3), R. K. Pandey(3), Vijay A. Singh(3), Robert G. Parr(2), Yan Li(2), Ashish Kumar(2), Marlina Slamet(2), Pratim Kumar Chattaraj(1), K.-P. Bohnen(1), J. B. Krieger(1), Sujoy Datta(1), D. Jana(1), Chhanda Basu Chaudhuri(1), Biplab Sanyal(1)