CASTEP swMATH ID: 18310 Software Authors: M.D.Segall, P.J.D.Lindan, M.J.Probert, C.J.Pickard, P.J.Hasnip, S.J.Clark, M.C.Payne Description: First-principles simulation: ideas, illustrations and the CASTEP code. First-principles simulation, meaning density-functional theory calculations with plane waves and pseudopotentials, has become a prized technique in condensed-matter theory. Here I look at the basics of the suject, give a brief review of the theory, examining the strengths and weaknesses of its implementation, and illustrating some of the ways simulators approach problems through a small case study. I also discuss why and how modern software design methods have been used in writing a completely new modular version of the CASTEP code. Homepage: http://www.castep.org/ Related Software: ABINIT; Quantum Espresso; CheFSI; SIESTA; OCTOPUS; PETSc; ClusterES; GAUSSIAN; PARSEC; ONETEP; CONQUEST; pymatgen; Matplotlib; Python; OptaDOS; AUGEM; PRIMME; PARDISO; CIRR; ARPACK Cited in: 16 Publications all top 5 Cited by 40 Authors 4 Gavini, Vikram 3 Banerjee, Amartya S. 3 Bhattacharya, Kaushik 3 Ortiz, Michael 3 Suryanarayana, Phanish 2 Knap, Jaroslaw 2 Motamarri, Phani 1 Avery, Patrick 1 Blesgen, Thomas 1 Bruin, Richard 1 Dove, Martin T. 1 Elliott, Ryan S. 1 Erlandson, Lucas 1 Falls, Zackary 1 Han, Shaochang 1 Im, Seyoung 1 Iyer, Mrinal 1 James, Richard D. 1 Kim, Moonhong 1 Krasny, Robert 1 Leiter, Kenneth W. 1 Li, Guifa 1 Li, Ruipeng 1 Liu, Rangsu 1 Morris, Andrew Joel 1 Nicholls, Rebecca J. 1 Nowak, M. R. 1 Peng, Ping 1 Pickard, Chris J. 1 Ponga, Mauricio 1 Probert, M. I. J. 1 Quigley, D. 1 Saad, Yousef 1 Vaughn, Nathan 1 Xi, Yuanzhe 1 Yang, Xiaoyu 1 Yates, Jonathan R. 1 Yu, Hsuan Ming 1 Zheng, Caixing 1 Zurek, Eva all top 5 Cited in 7 Serials 6 Journal of Computational Physics 3 Computer Physics Communications 3 Journal of the Mechanics and Physics of Solids 1 Computer Methods in Applied Mechanics and Engineering 1 New Generation Computing 1 SIAM Journal on Scientific Computing 1 Science in China. Series E all top 5 Cited in 8 Fields 9 Numerical analysis (65-XX) 4 Mechanics of deformable solids (74-XX) 4 Statistical mechanics, structure of matter (82-XX) 3 Quantum theory (81-XX) 2 Computer science (68-XX) 1 Dynamical systems and ergodic theory (37-XX) 1 Fluid mechanics (76-XX) 1 Optics, electromagnetic theory (78-XX) Citations by Year