Name
Abstract | ||
|---|---|---|
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 straightfor- ward 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. Categories and Subject Descriptors: G.1.10 (Numerical Analysis): Applications - Electronic Structure Calculation; G.1.3 (Numerical Analysis): Numerical Linear Algebra; G.1.6 (Numer- ical Analysis): Optimization; G. 4. (Mathematics of Computing): Mathematical Software- Algorithm Design and Analysis General Terms: nonlinear eigenvalue problem, density functional theory (DFT), Kohn-Sham equa- tions, self-consistent field iteration (SCF), direct constrained minimization (DCM) |
Year | DOI | Venue |
|---|---|---|
2009 | 10.1145/1499096.1499099 | ACM Transactions on Mathematical Software |
Keywords | Field | DocType |
convergence property,kohn-sham equation,medium-size system,direct constrained minimization dcm,new algorithm,matlab toolbox,computational scientist,coding effort,microscopic quantum mechanical property,electronic structure calculation,kohn-sham equations,density functional theory dft,planewave discretization,existing algorithm,self-consistent field iteration scf,nonlinear eigenvalue problem,pseudopotential,density function theory,algorithm design,applications,numerical linear algebra,numerical analysis,kohn sham,object oriented programming,optimization,quantum mechanics,algorithms,kohn sham equations | Convergence (routing),Quantum,Mathematical optimization,MATLAB,Nonlinear system,Computer science,Physical system,Toolbox,Theoretical computer science,Coding (social sciences),Eigenvalues and eigenvectors | Journal |
Volume | Issue | ISSN |
36 | 2 | 0098-3500 |
Citations | PageRank | References |
24 | 1.72 | 7 |
Authors | ||
4 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Chao Yang | 1 | 180 | 18.36 |
| Juan C. Meza | 2 | 109 | 12.01 |
| Byounghak Lee | 3 | 32 | 2.87 |
| Lin-Wang Wang | 4 | 141 | 16.72 |