69 citations · 82 across the 7 of their papers we have counts for
4 papers · 1 filter
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…
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…
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…