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Advance/NanoLabo

  • Openness:0 ☆☆☆
  • Document quality:2 ★★☆

Advance / NanoLabo is an integrated GUI which can graphically operates various calculation solvers such as Quantum ESPRESSO, LAMMPS, Advance / PHASE. It is easy to set modeling and calculation conditions by automatically searching information in typical materials databases such as Materials Project. Results calculated by solvers are graphically displayed instantaneously.

Information
Last Update:2021/12/13

Official site

https://www.nanolabo.advancesoft.jp/

License

  • Advance/NanoLabo: commercial license
  • Quantum ESPRESSO and LAMMPS: Executable files complied by AdvanceSoft are redistributed under GPL v２.
Availability
  • 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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