a-TDEP: Temperature Dependent Effective Potential for Abinit – Lattice dynamic properties including anharmonicity
François Bottin, Jordan Bieder, J. Bouchet
Topics & Concepts
AnharmonicityStatistical physicsHamiltonian (control theory)Computer sciencePhysicsThermodynamic integrationAdiabatic processMolecular dynamicsThermodynamicsMathematicsMathematical optimizationQuantum mechanicsHigh-pressure geophysics and materialsRare-earth and actinide compoundsNuclear Materials and Properties