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cond-mat.mtrl-sci2024
Anharmonic Vibrational States of Double-Well Potentials in the Solid State from DFT Calculations
Davide Mitoli, Maria Petrov, Jefferson Maul +3
We introduce a general approach for the simulation of quantum vibrational states of (symmetric and asymmetric) double-well potentials in molecules and materials for thermodynamic a…
cond-mat.mtrl-sci2024
Spin-currents via the gauge-principle for meta-generalized-gradient exchange-correlation functionals
Jacques K. Desmarais, Jefferson Maul, Bartolomeo Civalleri +3
The prominence of density functional theory (DFT) in the field of electronic structure computation stems from its ability to usefully balance accuracy and computational effort. At…