30 citations · 126 across the 15 of their papers we have counts for
5 papers · 1 filter
MANDALA: An E(3)-Equivariant Graph Neural Network Framework for Learning Electronic-Structure Operators with Observable Guidance
Bartosz Brzoza, Wiktoria Szopa, Zakaria Elabid +5
Electronic-structure calculations based on Kohn-Sham density functional theory remain indispensable in computational materials science and chemistry. Their computational cost, howe…
Can MACE Potentials Accurately Describe Magnetism and Phase Stability in Fe-Ni Alloys? A Systematic Benchmark
Kushal Ramakrishna, Mani Lokamani, Attila Cangi
We present a systematic benchmark of MACE potentials for iron-nickel alloys, focusing on structural, elastic, magnetic, and finite-temperature properties relevant to phase stabilit…
Thermal PBE in warm dense matter: Does it matter and is it accurate?
Kushal Ramakrishna, Mani Lokamani, Zhandos A. Moldabekov +3
Conditional probability density functional theory has recently been used to derive the temperature dependence of the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation…
Towards Non-van der Waals 2D Topological Insulators
Mani Lokamani, Gustav Bihlmayer, Gregor Michalicek +3
Non-van der Waals two-dimensional (2D) materials derived from strongly bonded non-layered crystals have recently emerged as a novel and rising platform for nanoscale research. Whil…
The CP-PAW code package for first-principles calculations from a user's perspective
Peter E. Blöchl, Robert Schade, Lukas Allen-Rump +5
CP-PAW is a combined electronic structure and ab-initio molecular dynamics code to perform mixed quantum and classical simulations of atomistic condensed phase systems, such as sol…