宁夏大学学报（自然科学版）2016，Vol.37Issue(4)：429-433,5.
基于第一性原理的固氖零点振动能的量子理论计算
Quantum Calculation of Zero-point Vibration Energy of Solid Neon Based on the First-principle
摘要
Abstract
Based on the first-principle,the zero-point vibration energy,Gruneisen coefficient and the zero-point vibration pressure of solid neon are calculated by using the atomic clusters theory combined with Hartree-Fock method in the atomic distance of 1.65 ～ 2.60 (A),which are compared with the former theoretical calculation.The results show that the zero-point vibration energy of solid neon is only 6 ％ of the many-body interaction energy,but should not be neglected,which decreases with the increasing of interatomic distance and molar volume.Gruneisen coefficient increases with the increasing of the molar volume,and its value remains 1 ～ 2.The zero-point vibration pressure accord well with the former theoretical calculation,and is about 3％ of the total pressure.Although the calculation error of total pressure caused by zero-point vibration pressure is small,but the zero-point vibration pressure can't be ignored when the molar volume is reduced to a fixed value.关键词
固氖/Hartree-Fock方法/零点振动能/Gruneisen系数/零点振动压强Key words
solid neon/Hartree-Fock method/zero-point vibration energy/Gruneisen coefficient/zero-point vibration pressure分类
数理科学引用本文复制引用
郑兴荣..基于第一性原理的固氖零点振动能的量子理论计算[J].宁夏大学学报（自然科学版）,2016,37(4):429-433,5.基金项目
国家自然科学基金资助项目(11565018) （11565018）
陇东学院青年科技创新项目(XYZK1501) （XYZK1501）
