Information Last Update:2021/12/13
- Advance/NanoLabo: commercial license
- Quantum ESPRESSO and LAMMPS: Executable files complied by AdvanceSoft are redistributed under GPL v２.
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
first principles calculations, DFT, TD-DFT, pseudopotential method, plane-wave basis, classical MD