quantum-environment.org
HomeEnviron, multiscale models in first-principles simulations. Quantum-ESPRESSO. Self-consistent Continuum Solvation (SCCS).
http://www.quantum-environment.org/
Environ, multiscale models in first-principles simulations. Quantum-ESPRESSO. Self-consistent Continuum Solvation (SCCS).
http://www.quantum-environment.org/
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Environ, multiscale models in first-principles simulations. Quantum-ESPRESSO. Self-consistent Continuum Solvation (SCCS).
quantum-environment.org
References
http://www.quantum-environment.org/references.html
L Sementa, O. Andreussi, W.A. Goddardt and A. Fortunelli, Catalytic activity of Pt38 in the oxygen reduction reaction from first-principles simulations , Catal. Sci. Technol. 6, 6901 (2016), http:/ dx.doi.org/10.1039/C6CY00750C. M Montemore, O. Andreussi, and J. Medlin, Hydrocarbon adsorption in an aqueous environment: A computational study of alkyls on Cu(111) , J. Chem. Phys. 145, 074702 (2016), http:/ dx.doi.org/10.1063/1.4961027. Applications of the Environ module. G Fisicaro, L. Genovese, O....I Tim...
Installation
http://www.quantum-environment.org/installation.html
The archive of Environ can be downloaded from the QE-Forge portal. After extraction of the archive (e.g. ' tar -xzf Environ-0.1.tgz. The Environ/ directory needs to be placed inside the main directory of the Qauntum-ESPRESSO (QE) distribution that requires to be patched. In the following such a directory will be referred to as QE-main-dir. Installation instructions are summarized in the README file inside the main Environ/ directory and reported in the following:. For PW and NEB:. To the MANUAL DFLAGS.
PBC Corrections
http://www.quantum-environment.org/pbc-corrections.html
Electrostatic effects due to periodic-boundary conditions. A few of the most common approaches to remove artifacts due to periodic boundary conditions in aperiodic or partially periodic systems have been implemented in the Environ. Library. In particular, the Makov-Payne, Martyna-Tuckerman, and Point-Countercharge correction schemes have been implemented for systems in vacuum and in combination with the continuum dielectric environment (Andreussi 2014).
Oliviero Andreussi
http://www.quantum-environment.org/oliviero-andreussi.html
M Montemore, O. Andreussi, and J. Medlin, "Hydrocarbon Adsorption in an Aqueous Environment: A Computational Study of Alkyls on Cu(111)", submitted to. O Andreussi, S. Knecht, C.M. Marian, J. Kongsted and B. Mennucci, Carotenoids and light-harvesting: from DFT/MRCI to the Tamm-Dancoff approximation , in publication on. J Chem. Theory Comput. 2015), http:/ dx.doi.org/10.1021/ct5011246. J Chem. Phys. 034111 (2015), http:/ dx.doi.org/10.1063/1.4905604. J Phys. Chem. A. Phys Rev. B. G La Penna, C. Hureau...
Running Environ
http://www.quantum-environment.org/running-environ.html
Environ requires a separate input file, named environ.in, that needs to be present in the running directory. Environ expects to find a single '&ENVIRON . /' namelist inside environ.in, which could be empty if using the defaults. By default, all the external contributions are turned off (no continuum dielectric, external pressure, surface tension, pbc corrections, etc.) and the verbosity level is set to minimal. Continuum dielectric: env static permittivity. External pressure: env pressure. Integer, degau...
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User tools - QUANTUMESPRESSO
http://www.quantum-espresso.org/tools
What can QE do. Linear Response workshop 2016. News & Events. The Walter Kohn Prize. Input data can be prepared using the graphical user interface PWGui. An alternative graphical user interface running on WIndows: Burai. Visualization of the results can be obtained using XCrySDen. An experimental web-based interface is available at NERSC: see the presentation video. Contact the authors if interested in trying it. On-line converter available at this link. Self-consistent continuum solvation model. Phonon ...
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This research is currently supported by PASC. Platform for Advanced Scientific Computing. Solvent effects on the catalytic activity of Pt clusters for the oxygen reduction reaction (ORR). L Sementa, O. Andreussi, W.A. Goddardt and A. Fortunelli, "Catalytic activity of Pt38 in the oxygen reduction reaction from first-principles simulations", Catalysis Science and Technology. (2016), http:/ dx.doi.org/10.1039/C6CY00750C. Linear-response calculation of optical spectra of solvated systems. G Fisicaro, L....
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