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 researchers 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 thus 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 which can lead to tremendous savings in costly experiments and shorter developmental-cycles.
C2H4 absorption on a Pt(111) surface showing the electrostatic potential projected on the electronic density isosurface. Density of states, energy evolution and energy convergence graphs are also shown.
C2H4 absorption on a Pt(111) surface showing the electrostatic potential projected on the electronic density isosurface. Density of states, energy evolution and energy convergence graphs are also shown.
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