2024-8-12025-04-14https://scholars.lib.ntu.edu.tw/handle/123456789/726908Adiabatic approximationquasi-harmonic Helmholtz free energyfirst principles simulationsanharmonicity in periodic systemstemperature dependence of vibrational and electronic spectral features絕熱近似準諧波亥姆霍茲自由能第一原理模擬週期系統中的非調和性振動和電子光譜特徵的溫度依賴性