castep最全的资料 clark1.pdfVIP

An Introduction to the CASTEP code Stewart Clark University of Durham The CASTEP Developers Group (CDG) • Stewart Clark (Durham) • Keith Refson (CCLRC) • Matt Probert (York) • Chris Pickard (St. Andrews) • Phil Hasnip (York) • Matt Segall (Inpharmatica Ltd) • Mike Payne (Cambridge) With contributions from a number of collaborators and PGs Introduction to Stewart Clark - University of 2 CASTEP Durham What is Castep? • First principles electronic structure code for predicting properties of materials • Incomplete summary includes: – Total energies (forces, stresses, elastic constants) – Electronic structure (electronic charge, potential, band structure, DOS, atomic populations) – Geometry Optimisation (atomic positions, cell parameters, external pressure/stress) – Molecular dynamics (finite temperature properties) – Transition state searches (chemical reaction pathways, diffusion barriers) – Phonons (perturbation theory, finite differences) – Electric field response (polarisability, dielectric constants, Born charges LO/TO splitting) – Magnetic Response (NMR, Chemical shifts) Introduction to Stewart Clark - University of 3 CASTEP Durham A Brief History of New Castep • July 1999: A meeting of interested parties. • July 1999 to Jan. 2000: Informal specification group outlines the spec. of a new code. • Feb. 2000: Implementation of Castep begins. CDG formed. • Many meetings, train journeys, late nights, discussions, rants, ravings, beer/curry, 5 new jobs… • Dec. 2001: First release (with “standard functional