热力学性质第一原理计算VASP+PHONOPY(重庆大学).pptVIP

First principles calculations on the thermodynamics王锐 Institute for Structure and Function Chongqing University 2023.09.23 Contents Theoretical background2. Phonons from Force constants method3. Calculations of the phonon by VASP and PHONOPY4.Calculations of thermal expansion and related properties5. Calculations of the thermal electronic specific heat and free energy. 1. Theoretical background The Helmholtz free energy at temperature T and constant