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Solid-state physics: ABINIT, ab initio molecular orbital method program based on density functional theory
HPC Systems Co., Ltd.

About This Product

■Product overview

ABINIT is an ab initio molecular orbital (MO) calculation program that was first developed by the Kikuchi research group at the University of Tsukuba and is currently developed and maintained by the ABINIT Group. Density functional theory (DFT), which uses pseudopotentials, plane waves, and wavelet basis, can be used to determine the total energy, charge density, and electronic structure of molecules and solids. Structural optimization and molecular dynamics (MD) calculations using DFT force and stress, as well as dynamic matrix, Born effective charge, dielectric tensor, etc., can also be determined. We continue to actively update the version, and ABINIT v8.0 is the latest version. ABINIT is the basis of ABINIT-MP, a program that implements the fragment molecular orbital method (FMO method), which is being developed by a research group led by Professor Yuji Mochizuki of Rikkyo University.

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    Solid-state physics: ABINIT, ab initio molecular orbital method program based on density functional theory

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