KSSOLV swMATH ID: 6806 Software Authors: Chao Yang; Juan C. Meza; Byounghak Lee; Lin-Wang Wang Description: 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. Homepage: http://dl.acm.org/citation.cfm?id=1499096.1499099 Dependencies: Matlab Keywords: Kohn-Sham equations Related Software: lobpcg.m; Manopt; BLOPEX; OCTOPUS; SparseMatrix; JDQZ; Matlab; Libxc; ROPTLIB; Quantum Espresso; PARSEC; ARPACK; BerkeleyGW; EIGIFP; JDQR; APE; NWChem; GAUSSIAN; HANSO; hybrid-rcg Cited in: 39 Documents Standard Articles 1 Publication describing the Software, including 1 Publication in zbMATH Year KSSOLV – a MATLAB toolbox for solving the Kohn-Sham equations. Zbl 1364.65112Yang, Chao; Meza, Juan C.; Lee, Byounghak; Wang, Lin-Wang 2009 all top 5 Cited by 93 Authors 8 Lin, Lin 7 Wen, Zaiwen 7 Yang, Chao 6 Yuan, Ya-xiang 5 Liu, Xin 4 Hu, Guanghui 3 Bao, Gang 3 Liu, Di 3 Ulbrich, Michael 2 Cancès, Eric 2 da Jornada, Felipe H. 2 Dalmau, Oscar 2 Deslippe, Jack 2 Gao, Bin 2 Hu, Jiang 2 Jiang, Bo 2 Knyazev, Andrew V. 2 Li, Rencang 2 Liu, Fang 2 Louie, Steven G. 2 Milzarek, Andre 2 Oviedo, Harry 2 Vecharynski, Eugene 2 Xu, Fei 1 Altmann, Robert 1 An, Dong 1 Bernholc, J. 1 Briggs, E. L. 1 Chelikowsky, James R. 1 Chen, Sheng 1 Chen, Xiaojun 1 Dai, Yu-Hong 1 Dalmau Cedeño, Oscar Susano 1 Ding, Zijing 1 Duminil, Sébastien 1 Dusson, Geneviève 1 Figueroa, Edgar Fuentes 1 Friesecke, Gero 1 Gao, Yijin 1 Hamilton, Steven P. 1 Helgaker, Trygve Ulf 1 Hu, Wei 1 Imakura, Akira 1 Jiao, Shizhe 1 Kelley, Carl T. 1 Kemper, Alexander F. 1 Klöckner, Dennis 1 Kuang, Yang 1 Lara, Hugo J. 1 Lee, Byounghak 1 Li, Jielan 1 Li, Yingzhou 1 Lischner, Johannes 1 Lu, Jianfeng 1 Lu, Zhaosong 1 Luo, Songting 1 Ma, Huanhuan 1 Maday, Yvon 1 Mayfield, Jay P. 1 Meza, Juan C. 1 Neaton, Jeffrey B. 1 Oviedo Leon, Harry Fernando 1 Peterseim, Daniel 1 Qin, Xinming 1 Saad, Yousef 1 Sadok, Hassane 1 Shao, Meiyue 1 Sharifzadeh, Sahar 1 Shen, Yedan 1 Stamm, Benjamin 1 Stykel, Tatjana 1 Su, Shuai 1 Vigil-Fowler, Derek 1 Vohralík, Martin 1 Wan, Lingyun 1 Wang, Lin-Wang 1 Wang, Xiao 1 Wu, Jiming 1 Wu, Kai 1 Xiao, Nachuan 1 Xie, Hehu 1 Xu, Ze 1 Yang, Jinlong 1 Yin, Wotao 1 Ying, Lexing 1 Zepeda-Núñez, Leonardo 1 Zhang, Hongchao 1 Zhang, Lei-Hong 1 Zhang, Shao-Liang 1 Zhang, Xiaoping 1 Zhang, Yin 1 Zhang, Zhenlin 1 Zhou, Yunkai all top 5 Cited in 20 Serials 9 Journal of Computational Physics 5 SIAM Journal on Scientific Computing 3 Journal of Scientific Computing 2 Numerical Algorithms 2 Mathematical Programming. Series A. Series B 2 Computational and Applied Mathematics 2 Multiscale Modeling & Simulation 2 Science China. Mathematics 1 Computer Physics Communications 1 ACM Transactions on Mathematical Software 1 SIAM Journal on Numerical Analysis 1 SIAM Journal on Matrix Analysis and Applications 1 Japan Journal of Industrial and Applied Mathematics 1 Linear Algebra and its Applications 1 SIAM Journal on Optimization 1 ETNA. Electronic Transactions on Numerical Analysis 1 Optimization Methods & Software 1 Oberwolfach Reports 1 European Series in Applied and Industrial Mathematics (ESAIM): Mathematical Modelling and Numerical Analysis 1 Research in the Mathematical Sciences all top 5 Cited in 14 Fields 37 Numerical analysis (65-XX) 16 Operations research, mathematical programming (90-XX) 8 Statistical mechanics, structure of matter (82-XX) 6 Linear and multilinear algebra; matrix theory (15-XX) 6 Partial differential equations (35-XX) 5 Quantum theory (81-XX) 3 Calculus of variations and optimal control; optimization (49-XX) 2 Global analysis, analysis on manifolds (58-XX) 1 General and overarching topics; collections (00-XX) 1 Operator theory (47-XX) 1 Differential geometry (53-XX) 1 Computer science (68-XX) 1 Mechanics of deformable solids (74-XX) 1 Optics, electromagnetic theory (78-XX) Citations by Year