KSSOLV-A MATLAB Toolbox for Solving the Kohn-Sham Equations

被引：97

作者：

Yang, Chao ^{[1
]}

Meza, Juan C. ^{[1
]}

Lee, Byounghak ^{[1
]}

Wang, Lin-Wang ^{[1
]}

机构：

[1] Univ Calif Berkeley, Lawrence Berkeley Lab, Computat Res Div, Berkeley, CA 94720 USA

来源：

ACM TRANSACTIONS ON MATHEMATICAL SOFTWARE | 2009年 / 36卷 / 02期

关键词：

Algorithms; Design; Planewave discretization; pseudopotential; nonlinear eigenvalue problem; density functional theory (DFT); Kohn-Sham equations; self-consistent field iteration (SCF); direct constrained minimization (DCM); electronic structure calculation; TOTAL-ENERGY CALCULATIONS; ALGORITHMS; CHEMISTRY; SCHEME;

D O I：

10.1145/1499096.1499099

中图分类号：

TP31 [计算机软件];

学科分类号：

081202 ; 0835 ;

摘要：

We describe the design and implementation of KSSOLV, a MATLAB toolbox for solving a class of nonlinear eigenvalue problems known as the Kohn-Sham equations. These types of problems arise in electronic structure calculations, which are nowadays essential for studying the microscopic quantum mechanical properties of molecules, solids, and other nanoscale materials. KSSOLV is well suited for developing new algorithms for solving the Kohn-Sham equations and is designed to enable researchers in computational and applied mathematics to investigate the convergence properties of the existing algorithms. The toolbox makes use of the object-oriented programming features available in MATLAB so that the process of setting up a physical system is straightforward and the amount of coding effort required to prototype, test, and compare new algorithms is significantly reduced. All of these features should also make this package attractive to other computational scientists and students who wish to study small-to medium-size systems.

引用

页数：35

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