Concepedia

DIMS: A tool for setting up defects and impurities CASTEP calculations

Stavros‐Richard G. Christopoulos, Konstantina Papadopoulou, Alexandros Konios, David Parfitt

Computational Materials Science · 2021 · 19 citations · 11 references

DOI

Concepts

References

11

Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text

, , +15

Introduction to Solid State Physics

C. Kittel, Heng Fan · American Journal of Physics · 1957 · 22.4K citations

, , +13

First principles methods using CASTEP

Stewart J. Clark, Matthew Segall, Chris J. Pickard et al. · Zeitschrift für Kristallographie - Crystalline Materials · 2005 · 14.4K citations · Full text

, , +17

Iterative minimization techniques for<i>ab initio</i>total-energy calculations: molecular dynamics and conjugate gradients

M. C. Payne, M. P. Teter, D. C. Allan et al. · Reviews of Modern Physics · 1992 · 9.6K citations

, , +16

Special quasirandom structures

Alex Zunger, Su‐Huai Wei, L. G. Ferreira et al. · Physical Review Letters · 1990 · 3.8K citations

, , +13