Last Update:2021/03/05

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  • Advance/NanoLabo: commercial license
  • Quantum ESPRESSO and LAMMPS: Executable files complied by AdvanceSoft are redistributed under GPL v2.
  • Windows10(64bit)
  • CentOS 7(64bit)
  • Mac(OSX10.12)
Core Developers AdvanceSoft Corporation
Target substance/model GUI, open source, Quantum ESPRESSO, LAMMPS、Advance/PHASE, materials database(DB), Materials Project, PubChem, search in DB, modeling, visualization
Physical quantities that can be computed SCF calculation, structural optimization, band structure, density of state, first principles MD, classical MD, TD-DFT (UV-visible spectrum, dielectric constant), phonon(band, density of state, IR spectrum), GIPAW(NMR spectrum), XAFS/EELS spectrum, XPS spectrum, STM image, output of charge density wave/wavefunction, simulations in solvent, elastic constant, thermodynamic quantities(enthalpy, entropy, free energy, specific heat), alloy(cluster expansion), NEB method, search of adsorption sites, charge/discharge at electrode
Methodology first principles calculations, DFT, TD-DFT, pseudopotential method, plane-wave basis, classical MD
Parallelization MPI, OpenMP
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