Search Results - "Gallo, Alejandro"

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    Coupled cluster finite temperature simulations of periodic materials via machine learning by Herzog, Basile, Gallo, Alejandro, Hummel, Felix, Badawi, Michael, Bučko, Tomáš, Lebègue, Sébastien, Grüneis, Andreas, Rocca, Dario

    Published in npj computational materials (04-04-2024)
    “…Density functional theory is the workhorse of materials simulations. Unfortunately, the quality of results often varies depending on the specific choice of the…”
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    Teorías de la conspiración: de la paranoia al genocidio=Conspiracy theories: from paranoia to genocide by Gallo, Alejandro M.

    Published in Estudios humanísticos. Filología (18-12-2019)
    “…Resumen La creencia en cualquier tipo de conspiraciones ha existido desde los tiempos más antiguos; sin embargo, la implantación y desarrollo de las nuevas…”
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    Duality of Ring and Ladder Diagrams and Its Importance for Many-Electron Perturbation Theories by Irmler, Andreas, Gallo, Alejandro, Hummel, Felix, Grüneis, Andreas

    Published in Physical review letters (11-10-2019)
    “…We present a diagrammatic decomposition of the transition pair correlation function for the uniform electron gas. We demonstrate explicitly that ring and…”
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    Valoración racional de la prueba científica en el proceso civil by Manuel Alejandro Gallo Buriticá

    Published in Dos mil tres mil (En línea) (01-11-2016)
    “…Existe una fuerte relación entre ciencia y proceso, debido a un fin común que comparten: La verdad de los hechos. Muestra de ello, es la aceptada y…”
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    Stochastically accelerated perturbative triples correction in coupled cluster calculations by Damour, Yann, Gallo, Alejandro, Scemama, Anthony

    Published 27-05-2024
    “…We introduce a novel algorithm that leverages stochastic sampling techniques to compute the perturbative triples correction in the coupled-cluster (CC)…”
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    Formation energies of silicon self-interstitials using periodic coupled cluster theory by Salihbegović, Faruk, Gallo, Alejandro, Grüneis, Andreas

    Published 20-06-2023
    “…We present a study of the self-interstitial point defect formation energies in silicon using a range of quantum chemical theories including the coupled cluster…”
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    Understanding Discrepancies of Wavefunction Theories for Large Molecules by Schäfer, Tobias, Irmler, Andreas, Gallo, Alejandro, Grüneis, Andreas

    Published 01-07-2024
    “…Quantum mechanical many-electron calculations can predict properties of atoms, molecules and even complex materials. The employed computational methods play a…”
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    Coupled cluster theory for the ground and excited states of two dimensional quantum dots by Salihbegović, Faruk, Gallo, Alejandro, Grüneis, Andreas

    Published 11-11-2021
    “…We present a study of the two dimensional circular quantum dot model Hamiltonian using a range of quantum chemical ab initio methods. Ground and excited state…”
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    Finite-size Effects in periodic EOM-CCSD for Ionization Energies and Electron Affinities: Convergence Rate and Extrapolation to the Thermodynamic Limit by Moerman, Evgeny, Gallo, Alejandro, Irmler, Andreas, Schäfer, Tobias, Hummel, Felix, Grüneis, Andreas, Scheffler, Matthias

    Published 05-09-2024
    “…We investigate the convergence of quasi-particle energies for periodic systems to the thermodynamic limit using increasingly large simulation cells…”
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    Focal-point approach with pair-specific cusp correction for coupled-cluster theory by Irmler, Andreas, Gallo, Alejandro, Grüneis, Andreas

    Published 11-03-2021
    “…We present a basis set correction scheme for the coupled-cluster singles and doubles (CCSD) method. The scheme is based on employing frozen natural orbitals…”
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    Surface science using coupled cluster theory via local Wannier functions and in-RPA-embedding: the case of water on graphitic carbon nitride by Schäfer, Tobias, Gallo, Alejandro, Irmler, Andreas, Hummel, Felix, Grüneis, Andreas

    Published 14-10-2021
    “…J. Chem. Phys. 155, 244103 (2021) A first-principles study of the adsorption of a single water molecule on a layer of graphitic carbon nitride employing an…”
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    A periodic equation-of-motion coupled-cluster implementation applied to $F$-centers in alkaline earth oxides by Gallo, Alejandro, Hummel, Felix, Irmler, Andreas, Grüneis, Andreas

    Published 28-10-2020
    “…We present an implementation of equation of motion coupled-cluster singles and doubles (EOM-CCSD) theory using periodic boundary conditions and a plane wave…”
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    Percepción de los estudiantes sobre la gobernabilidad en la UNI, 2019 by Rojas Gallo, Rodolfo Alejandro, Vera Roncalla, César Aníbal

    Published in Revista IECOS (19-03-2021)
    “…La presente investigación tuvo como objetivo principal determinar la percepción del estudiante respecto a las características deseables para un docente-…”
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    Intervención de la Facultad de Derecho y Ciencias Políticas de la Universidad de Ibagué en la demanda de inconstitucionalidad contra el artículo 301 de la Ley 1564 de 2012. Sentencia C-097/18 by Gallo Buriticá, Manuel Alejandro

    Published in Dos mil tres mil (En línea) (17-12-2019)
    “…Las demandas de inconstitucionalidad hacen parte del ejercicio democrático mediante el cual el ciudadano acude a la jurisdicción constitucional, en busca de…”
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    La mexicanidad en el diseno del mueble del siglo XXI by Hernández Padilla, Mercedes J, Alejandro Olivares Gallo, Juan Ernesto

    Published in KEPES, Grupo de estudio en Diseno Visual (01-01-2014)
    “…En los últimos siglos han sucedido movimientos sociales y políticos que urgen a las culturas a redefinirse en cuanto a su identidad cultural. Después de un…”
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