69 citations · 82 across the 7 of their papers we have counts for
8 papers
Dyna-Mat: End-to-end benchmarking of foundation machine learning interatomic potentials in finite-temperature ensembles
Mikołaj J. Gawkowski, Nongnuch Artrith, Silvia Bonfanti +14
Foundation machine learning interatomic potentials (MLIPs) are increasingly being used as drop-in replacements for first-principles calculations, enabling simulations of materials…
Journal Research Data Policies in Materials Science
Lukas Hörmann, Hemanadhan Myneni, Rwayda Kh. S. Al-Hamd +17
Open and reproducible research in materials science relies on the availability of data, code, and common metadata standards. Journal research data policies (RDPs) remain a primary…
Kinetic energy functional constructed from exact gradient expansion of second order in uniform gas limit
Abhishek Bhattacharjee, Hemanadhan Myneni, Manoj K. Harbola +1
Orbital-Free Density Functional Theory (OFDFT) has re-emerged as a viable alternative to Kohn-Sham DFT, driven by recent advances in kinetic energy density functionals (KEDFs). Non…
Localised and Delocalised Charge Distribution in a Diamine Cation and Rydberg Excited State: A Challenging Test for Density Functionals
Benedikt O. Birgisson, Marta Gałyńska, Hemanadhan Myneni +3
The balance between localised and delocalised electron distribution in the N,N'-dimethylpiperazine (DMP) molecule in the 3s Rydberg excited state and in the fully ionised DMP p…
Chemical bonding theories as guides for self-interaction corrected solutions: multiple local minima and symmetry breaking
Kai Trepte, Sebastian Schwalbe, Simon Liebing +5
Fermi--Löwdin orbitals (FLO) are a special set of localized orbitals, which have become commonly used in combination with the Perdew--Zunger self-interaction correction (SIC) in th…
Stretched or noded orbital densities and self-interaction correction in density functional theory
Chandra Shahi, Puskar Bhattarai, Kamal Wagle +17
Semi-local approximations to the density functional for the exchange-correlation energy of a many-electron system necessarily fail for lobed one-electron densities, including not o…
Performance of Range Separated Hybrids: Study within BECKE88 family and Semilocal Exchange Hole based Range Separated Hybrid
Subrata Jana, Bikash Patra, Hemanadhan Myneni +1
A long range corrected range separated hybrid functional is developed based on the density matrix expansion (DME) based semilocal exchange hole with Lee-Yang-Parr (LYP) correlation…
Assessing The Band Gap Problem By Improving Upon The Semilocal Exchange Hole Potential
Subrata Jana, Hemanadhan Myneni, Prasanjit Samal
An asymptotic corrected exchange hole potential analogous to Becke-Roussel [A. D. Becke and M. R. Roussel, Phys. Rev. A 39, 3761 (1989)] is constructed by modeling the exchange hol…