3 papers
physics.comp-ph2026
A Novel NPT Thermodynamic Integration Scheme to Derive Rigorous Gibbs Free Energies for Crystalline Solids
Karel L. K. De Witte, Tom Braeckevelt, Massimo Bocus +2
Thermodynamic Integration (TI) is the state-of-the-art computational technique for accurate Gibbs free energy predictions of solids. Conventional TI schemes start from an NVT harmo…
physics.chem-ph2026
ThermoLIB -- A Python Library for Constructing and Post-Processing Free Energy Surfaces to Extract Thermodynamic and Kinetic Properties
Massimo Bocus, Louis Vanduyfhuys
ThermoLIB is Python/Cython library designed to be used as a post-processing tool for constructing free energy surfaces from the output of molecular simulations, transforming them b…
physics.chem-ph2024
Rare Event Sampling using Smooth Basin Classification
Sander Vandenhaute, Tom Braeckevelt, Pieter Dobbelaere +2
The efficiency of atomic simulations of materials and molecules can rapidly deteriorate when large free energy barriers exist between local minima. We propose smooth basin classifi…