Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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DOI：
10.1016/0927-0256(96)00008-0
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发表时间：
1996-07-01
影响因子：
3.3
通讯作者：
Furthmuller, J
中科院分区：
文献类型：
--
作者：
Kresse, G;Furthmuller, J
我们提出了一个详细的描述和比较的算法进行从头量子力学计算使用赝势和平面波基组。我们将讨论：（a）在线性四面体方法和有限温度密度泛函理论框架内的部分占据，（B）Kohn-Sham哈密顿量对角化的迭代方法和基于Pulay残余最小化思想的有效迭代方法的讨论，该方法接近于N原子阶（2）即使对于相对大的系统也是标度的，（c）有效的Broyden和Pulay混合方法的电荷密度，包括一个新的特殊的“预处理”优化的平面波基组，（d）共轭梯度法，最小化的电子自由能相对于所有的自由度同时。我们已经实现了这些算法在一个强大的软件包称为VAMP（维也纳从头算分子动力学包），该程序和技术已成功地用于大量不同的系统（液体和非晶半导体，液体简单和过渡金属，金属和半导体表面，声子在简单的金属，过渡金属和半导体），并被证明是非常可靠的。
We present a detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set. We will discuss: (a) partial occupancies within the framework of the linear tetrahedron method and the finite temperature density-functional theory, (b) iterative methods for the diagonalization of the Kohn-Sham Hamiltonian and a discussion of an efficient iterative method based on the ideas of Pulay's residual minimization, which is close to an order N-atoms(2) scaling even for relatively large systems, (c) efficient Broyden-like and Pulay-like mixing methods for the charge density including a new special 'preconditioning' optimized for a plane-wave basis set, (d) conjugate gradient methods for minimizing the electronic free energy with respect to all degrees of freedom simultaneously. We have implemented these algorithms within a powerful package called VAMP (Vienna ab-initio molecular-dynamics package), The program and the techniques have been used successfully for a large number of different systems (liquid and amorphous semiconductors, liquid simple and transition metals, metallic and semi-conducting surfaces, phonons in simple metals, transition metals and semiconductors) and turned out to be very reliable.