NEWS

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• 06 Sep 2019

  Report on ATLAS at the CALYPSO Workshop

  In October 2018, Dr. Shao, the main developer of ATLAS software, made an invitation report on ATLAS...

• 06 Sep 2019

  7th CALYPSO WORKSHOP

  The 7th CALYPSO workshop organized by the State Key Laboratory of Superhard Materials of Jilin Univ...

• 06 Sep 2019

  ATLAS is used to calculate 100 million atoms statics energy

  The total energy calculation of a cubic phase of aluminum containing more than one hundred million ...

WHAT IS ATLAS

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ATLAS (Ab initio orbiTaL-free density functionAl theory Software) is a real-space finite-difference method for solving the orbital-free (OF) DFT Euler–Lagrange equation for periodic systems and its same-name computer software. The method/software is proposed on OF-DFT. Due to its quasilinear scaling behaviour, it can be used to simulate large-scale systems, where contains millions atoms per unit cell.