First-principles simulation: ideas, illustrations and the CASTEP code

2002/03/08 by Matthew Segall, Philip J. D. Lindan, Matt Probert +4 · 14 citations
Decision Sciences · Physics and Astronomy · #CASTEP #Code (set theory) #Cold Atom Physics and Bose-Einstein Condensates #Computational science #Computer science #Density functional theory #Epistemology #Meaning (existential) #Modular design #Physics #Physics of Superconductivity and Magnetism #Programming language #Quantum mechanics #Scientific Computing and Data Management #Strengths and weaknesses

paper · pdf · doi:10.1088/0953-8984/14/11/301

openalex publication_date 2002/03/08 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/06

Abstract

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.

Citations

• From ultrasoft pseudopotentials to the projector augmented-wave method
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
• Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
• Iterative minimization techniques forab initiototal-energy calculations: molecular dynamics and conjugate gradients
• The calculation of atomic fields
• Self-Consistent Equations Including Exchange and Correlation Effects
• Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
• The adsorption of H2O on TiO2 and SnO2(110) studied by first-principles calculations

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