Qi-Jun Hong

SLUSCHI

SLUSCHI (Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces)

SLUSCHI is now available!

SLUSCHI is a fully automated code which calculates melting points based on first-principles molecular dynamics simulations, with interface to the first-principles code VASP. Starting from the crystal structure of a solid (which the user inputs), SLUSCHI will automatically build a supercell of a proper size, prepare solid-liquid coexistence, and then employ the small-cell coexistence method to calculate the melting temperature. SLUSCHI is applicable to a wide variety of materials, thanks to the fact that density functional theory calculations are highly generalizable.

01:03:2016
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