Concepedia

Bulk and surface properties of gypsum: A comparison between classical force fields and dispersion-corrected DFT calculations

Mohammad Khalkhali, Xiaomin Ma, Hao Zhang, Qingxia Liu

Computational Materials Science · 2019 · 27 citations · 36 references

DOI

Concepts

References

36

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

, , +16

Fast Parallel Algorithms for Short-Range Molecular Dynamics

Steven J. Plimpton · Journal of Computational Physics · 1995 · 44.6K citations

, , +10

Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Stefan Grimme · Journal of Computational Chemistry · 2006 · 30.8K citations

, , +17

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

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

Matthew Segall, Philip J. D. Lindan, Matt Probert et al. · Journal of Physics Condensed Matter · 2002 · 11.8K citations · Full text

, , +11