Quantum ESPRESSO (Quantum Open-Source Package for Research in Electronic Structure, Simulation, and Optimization; QE) is a suite for first-principles...
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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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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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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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water MC – Monte Carlo MD – Molecular dynamics Min – Optimization QM – Quantum mechanics REM – Replica exchange method Car–Parrinello molecular dynamics...
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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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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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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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codes which combine development efforts together. Examples include Quantum ESPRESSO (DFT), LAMMPS (MD), ParaDIS (DD), FiPy (phase field), and MOOSE (Continuum)...
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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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RasMol Avogadro CP2K GROMACS LAMMPS MDynaMix ms2 OpenMM Orac NWChem Q Quantum ESPRESSO Chemfig JChemPaint XDrawChem XyMTeX Avogadro – Plugin-extensible molecule...
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Augmented Plane Wave (GAPW) Method) CP-PAW GPAW ONETEP PWPAW S/PHI/nX Quantum ESPRESSO VASP Blöchl, P.E. (1994). "Projector augmented-wave method". Physical...
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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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Car–Parrinello molecular dynamics (category Quantum chemistry)
packages include: CP2K: an open-source software package for AIMD. Quantum Espresso: an open-source package for performing DFT calculations. It includes...
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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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Time-dependent density functional theory (category Quantum chemistry)
Spartan TeraChem TURBOMOLE YAMBO code ORCA Jaguar GPAW ONETEP VASP Quantum ESPRESSO OpenQP Runge, Erich; Gross, E. K. U. (1984). "Density-Functional Theory...
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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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dynamics to simulate materials at the atomic scale. DFT calculations with Quantum ESPRESSO uses density functional theory to simulate the electronic structure...
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solvers (software) exist (e.g., ABINIT, CASTEP, Gaussian, Q-Chem, Quantum ESPRESSO, SIESTA, VASP, WIEN2k). Electrons in the inner shells (core) are not...
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interfaced with several MD programs (AMBER, GROMACS, LAMMPS, NAMD, Quantum ESPRESSO, DL_POLY_4, CP2K, and OpenMM). Other MTD implementations exist in the...
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available in a large number of popular quantum chemistry computer programs, and can be used for traditional quantum chemistry and solid-state physics calculations...
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Africa, Ghana, Kenya, Rwanda, Iran, USA and India. As part of the Quantum ESPRESSO group and the African School for Electronic Structure Methods and Applications...
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DL_POLY, GROMACS, LAMMPS, NAMD, OpenMM, ABIN, CP2K, i-PI, PINY-MD, and Quantum ESPRESSO, but it can also be used together with analysis and visualization tools...
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GW approximation (category Quantum field theory)
wave functions and Lanczos iterative methods PySCF QuantumATK - LCAO and PW methods. Quantum ESPRESSO - Wannier-function pseudopotential method Questaal...
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2010 Its work in this area has included the porting to CUDA of the Quantum ESPRESSO and DL_POLY molecular dynamics packages as well as various industrial...
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2021. Isaac Asimov, Understanding Physics, Vol. 1, p.108. "A Taste of ESPRESSO". Retrieved 15 September 2015. Mariani, Z.; Strong, K.; Wolff, M.; Rowe...
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molecular dynamics simulation methods have been implemented in the Quantum ESPRESSO package. She pioneered ab initio calculations of thermodynamic properties...
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American singer and songwriter Tinashe from her seventh studio album, Quantum Baby (2024). It was released by Ricky Reed's Nice Life Recording Company...
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Guido; D'Odorico, Valentina; et al. (2022). "Fundamental physics with ESPRESSO: Constraining a simple parametrisation for varying α". Astronomy & Astrophysics...
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Harvey, Steve. "(Welcome to) Studio 2.0". ProSound News Magazine. "Studio Espresso". Baur, Bernard (1 June 2012). "Recording Studios Sound Off". Music Connection:...
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