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Quemix Inc.

First-principles electronic structure calculation

Total energy, atomic structure optimization, electronic band structure, electronic density of states, point defect calculations, ab initio molecular dynamics, chemical reaction barriers

First principle
Density functional
Pseudopotential
Real space
Cloud
AWS
SaaS

MPI and OpenMP parallel are supported

• RSDFT

• Density functional method
• Pseudopotential method
• Real space basis

• Computational study of oxygen stability in vicinal m (10− 10)-GaN growth by MOVPE, F. Shintaku, et al., Appl. Phys. Express 13, 055507 (2020).

• First-principles calculations of the non-equilibrium polarization in ultra-small Si nanowire devices, M. Gena, et al., SISPAD, IEEE, 349 (2017).

• Performance evaluation of ultra-large-scale first-principles electronic structure calculation code on the K computer, Y. Hasegawa, et al., Int J. High-Performance Comp. App. 28, 335 (2014).

• A massively-parallel electronic-structure calculations based on real-space density functional theory, J.-I. Iwata, et al., J. Comp. Phys. 229, 2339 (2010).

• In future versions, software such as a simulator for quantum computing will be preinstalled.
• Installation of RSDFT is not required.