9 citations · 16 across the 2 of their papers we have counts for
2 papers
cond-mat.mtrl-sci2024★ 7 cited
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-sci2023★ 9 cited
Anharmonic Terms of the Potential Energy Surface: A Group Theoretical Approach
Davide Mitoli, Jefferson Maul, Alessandro Erba
In the framework of density functional theory (DFT) simulations of molecules and materials, anharmonic terms of the potential energy surface are commonly computed numerically, with…