Quantum ESPRESSO is a suite for first-principles electronic-structure calculations and materials modeling, distributed for free and as free software under...
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magazine Quantum ESPRESSO, a chemistry software suite ESPRESSO, a spectrographic instrument of the Very Large Telescope array in northern Chile "Espresso" (song)...
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Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF)...
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consortium database (Duke University) AFLOW Standardization of VASP/QUANTUM ESPRESSO input files (Duke University) Archived 2021-11-26 at the Wayback Machine...
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Walter Kohn Prize – Given jointly by ICTP and the Quantum ESPRESSO foundation, for work in quantum mechanical materials or molecular modelling, performed...
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(nanostructures, polymers, surfaces...), set up and analyze ab-initio (Quantum Espresso, VASP, Abinit, NWChem...) or classical (LAMMPS, Towhee) simulations...
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MADNESS MOPAC MPQC NWChem Octopus OpenMolcas PARSEC PSI PyQuante PySCF Quantum ESPRESSO (PWscf) RMG SIESTA VB2000 YAMBO code Proprietary ADF AMPAC DMol3 CADPAC...
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reaction to mechanical stresses.Utilize DFT software such as VASP, Quantum ESPRESSO, or ABINIT. Overall, conduct tests to ensure that results are independent...
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expanded beyond DFT since 2010, with the semi-empirical MOPAC code, the Quantum ESPRESSO plane wave code, a density-functional based tight binding (DFTB) module...
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MADNESS MOPAC MPQC NWChem Octopus OpenMolcas PARSEC PSI PyQuante PySCF Quantum ESPRESSO (PWscf) RMG SIESTA VB2000 YAMBO code Proprietary ADF AMPAC DMol3 CADPAC...
2 KB (71 words) - 13:59, 20 March 2024