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quant-ph2018
Direct computation of the quantum partition function by path-integral nested sampling
Bela Szekeres, Livia B. Partay, Edit Matyus
In the present work we introduce a computational approach to the absolute rovibrational quantum partition function using the path-integral formalism of quantum mechanics in combina…
cond-mat.mtrl-sci2018★ 25 cited
On the performance of interatomic potential models of iron: comparison of the phase diagrams
Livia B. Partay
In order to study the performance of interatomic potentials and their reliability at higher pressures, the phase diagram of four different embedded-atom type potential models of ir…