Symmetry breaking in the molecular-dynamics method for ab initio total-energy calculations.
Symmetry breaking in the molecular-dynamics method for ab initio total-energy calculations.
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从头计算总能量的分子动力学方法中的对称性破缺。
DOI：
10.1103/physrevb.37.8138
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发表时间：
1988
期刊：
影响因子：
--
通讯作者：
Joannopoulos
中科院分区：
文献类型：
--
作者：
Payne;Needels;Joannopoulos
分析了电子波函数在分子动力学运动方程下演化时的对称性。结果发现，初始条件的对称性，对应于两个或多个带的波函数是对偶函数，可以防止波函数收敛到哈密顿量的本征函数。这种人为的对称性被Gram-Schmidt正交化过程打破，因此任何方便的初始条件都将导致收敛到哈密顿量的本征态。
An analysis of the symmetry of the electron wave functions as they evolve under the molecular-dynamics equation of motion is presented. It is found that symmetry in the initial conditions, corresponding to wave functions of two or more bands being partner functions, can prevent wave functions from converging to eigenfunctions of the Hamiltonian. This artificial symmetry is broken by the Gram-Schmidt orthogonalization procedure so any convenient initial conditions will lead to convergence to eigenstates of the Hamiltonian.