3 papers
cond-mat.mtrl-sci2026
Orbital fingerprinting of magnetism across the Mn-Ni-Ga Heusler ternary
Felipe Hawthorne, Daniela A. Damasceno, Raphael M. Tromer +2
In Mn--Ni--Ga Heusler alloys, the competing magnetic states are separated by differences of a few meV per atom, so the ground state has to be resolved from the electronic structure…
cond-mat.mtrl-sci2025
Efficient and Accurate Machine Learning Interatomic Potential for Graphene: Capturing Stress-Strain and Vibrational Properties
Felipe Hawthorne, Paulo R. E. Raulino, Ronaldo Rodrigues Pelá +1
Machine learning interatomic potentials (MLIPs) offer an efficient and accurate framework for large-scale molecular dynamics (MD) simulations, effectively bridging the gap between…
cond-mat.mtrl-sci2014
Some surprising results of the Kohn-Sham Density Functional
L. G. Ferreira, M. Marques, L. K. Teles +1
For some insulators we present a procedure to determine an electronic density leading to a lower energy than that of the Kohn-Sham ground state.