NonequilibriumQuantumGaussianDynamics/QuantumGaussianDynamics.jl

QuantumGaussianDynamics is a software package for simulating out-of-equilibrium quantum dynamics in crystalline materials with general potential energy surfaces. It computes the time evolution of the full quantum nuclear state to predict phase transitions and dynamic corrections to ionic properties.

语言：Julia · GitHub 星标：4 · Fork：2

话题：anharmonicity · computational-physics · dft · first-principles · nonequilibrium-thermodynamics · phase-transition · quantum-molecular-dynamics

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