CASTEP
CASTEP is an ab initio quantum mechanical program employing density functional theory (DFT) to simulate the properties of solids, interfaces, and surfaces for a wide range of materials classes including ceramics, semiconductors, and metals. First principle calculations allow to investigate the nature and origin of the electronic, optical, and structural properties of a system without the need for any experimental input other than the atomic number of mass of the constituent atoms.
CASTEP is well suited to research problems in solid state physics, materials science, chemistry, and chemical engineering where researchers can employ computer simulations to perform virtual experiments.
Features and capabilities
Calculation of total energies, forces, and stresses
Geometry relaxations (ionic degrees of freedom and cell parameters) with or without internal and external constraints
Molecular dynamics using NVE, NVT, and Langevin dynamics
Automatic, intelligent selection of key parameters (basis sets, FFT mesh, k-points, convergence criteria, ...)
Choice of local and non-local functionals for approximating exchange and correlation effects
Ultra soft and norm-conserving pseudopotentials for the entire periodic table
Visualization of band structures, local and partial density of states
Calculation of frequency dependent electronic dielectric function and optical properties
Transition state search using a combined LST/QST/Conjugate gradient approach.
Choice of data distribution strategy for parallelization: k, G, or k+G
Monitor output and status reports including text or graphs of energy and gradient during geometry optimization
Live updates of the model geometry and job status
UV/VIS spectra
Visualization of the charge, spin and deformation densities using the Materials Visualizer
Generating 3-D contours and 2-D slices of volumetric properties using the Materials Visualizer
Overlay multiple plots and color surfaces by property maps using the Materials Visualizer
Computation of static elastic constants
Multiple k-points
Real or reciprocal space pseudopotential representation
References:
At: http://www.accelrys.com/mstudio/castep.html
V. Milman, B. Winkler, J. A. White, C. J. Pickard, M. C. Payne, E. V. Akhmatskaya, and R. H. Nobes, Int. J. Quant. Chem. 77, 895 (2000).
M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
T. A. Halgren and W. N. Lipscomb, Chem. Phys. Lett. 49, 225 (1977).
S. Bell and J. S. Crighton, J. Chem. Phys. 80, 2464 (1984).
S. Fischer and M. Karplus, Chem. Phys. Lett. 194, 252 (1992).
N. Govind, G. Fitzgerald, and R.D. King-Smith, to be published.