Zobrazeno 1 - 10 of 13 pro vyhledávání: '"Evgeny Posenitskiy"'
1
Akademický článek
Shortcut to chemically accurate quantum computing via density-based basis-set correction
Autor: Diata Traore, Olivier Adjoua, César Feniou, Ioanna-Maria Lygatsika, Yvon Maday, Evgeny Posenitskiy, Kerstin Hammernik, Alberto Peruzzo, Julien Toulouse, Emmanuel Giner, Jean-Philip Piquemal
Publikováno v: Communications Chemistry, Vol 7, Iss 1, Pp 1-13 (2024)
Abstract Using GPU-accelerated state-vector emulation, we propose to embed a quantum computing ansatz into density-functional theory via density-based basis-set corrections to obtain quantitative quantum-chemistry results on molecules that would othe
Externí odkaz: https://doaj.org/article/0cb038a9744e4c9f95d65fee665765ca
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2
Akademický článek
Density-functional tight-binding: basic concepts and applications to molecules and clusters
Autor: Fernand Spiegelman, Nathalie Tarrat, Jérôme Cuny, Leo Dontot, Evgeny Posenitskiy, Carles Martí, Aude Simon, Mathias Rapacioli
Publikováno v: Advances in Physics: X, Vol 5, Iss 1 (2020)
The scope of this article is to present an overview of the Density Functional based Tight Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and its standard formulation up to second order. It also addresses methodolo
Externí odkaz: https://doaj.org/article/469a4c6bf9014d51a619a2500a228e59
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3
TREXIO: A File Format and Library for Quantum Chemistry
Autor: Evgeny Posenitskiy, Vijay Gopal Chilkuri, Abdallah Ammar, Michał Hapka, Katarzyna Pernal, Ravindra Shinde, Edgar Josué Landinez Borda, Claudia Filippi, Kosuke Nakano, Otto Kohulák, Sandro Sorella, Pablo de Oliveira Castro, William Jalby, Pablo López Ríos, Ali Alavi, Anthony Scemama
Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, 2023, 158 (17), ⟨10.1063/5.0148161⟩
The Journal of chemical physics, 158(17):174801. American Institute of Physics
TREXIO is an open-source file format and library developed for the storage and manipulation of data produced by quantum chemistry calculations. It is designed with the goal of providing a reliable and efficient method of storing and exchanging wave f
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2544df6003450a149a790455e9ff5344
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4
Libraries developed in the TREX Center of Excellence - poster presented at the CECAM Workshop 2022
Autor: Anthony Scemama, William Jalby, Vijay Gopal Chilkuri, Evgeny Posenitskiy, Pablo de Oliveira Castro, Cedric Valensi
The TREX European Center of Excellence focuses on high-accuracy quantum mechanical methods, essential in many different fields of application such as new material design or photochemistry. Among these methods, Quantum Monte Carlo (QMC) approaches are
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8a764c50080309b8f7756512d3f6fb1d
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5
On application of deep learning to simplified quantum-classical dynamics in electronically excited states
Autor: Didier Lemoine, Evgeny Posenitskiy, Fernand Spiegelman
Publikováno v: Machine Learning: Science and Technology
Machine Learning: Science and Technology, 2021, 2 (3), pp.035039. ⟨10.1088/2632-2153/abfe3f⟩
Deep learning (DL) is applied to simulate non-adiabatic molecular dynamics of phenanthrene, using the time-dependent density functional based tight binding (TD-DFTB) approach for excited states combined with mixed quantum–classical propagation. Ref
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ab9b9d9d3799695676b55890265c9d9a
https://hal.science/hal-03342814/file/mlst_posenitskiy_20april.pdf
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7
Hydrogenation of C24carbon clusters: Structural diversity and energetic properties
Autor: Paula Pla, Evgeny Posenitskiy, Aude Simon, Clément Dubosq, Mathias Rapacioli, Manuel Alcamí
Publikováno v: Repositorio Institucional del Instituto Madrileño de Estudios Avanzados en Nanociencia
instname
Biblos-e Archivo. Repositorio Institucional de la UAM
This work aims at exploring the potential energy surfaces of C$_{24}$H$_n${n=0,6,12,18,24} up to 20-25\,eV using the genetic algorithm in combination with the density functional based tight binding (DFTB) potential. The structural diversity of the no
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6fef539acd21e525e42fb81fe3584d78
http://hdl.handle.net/20.500.12614/2686
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8
Density-functional tight-binding: basic concepts and applications to molecules and clusters
Autor: Jérôme Cuny, Fernand Spiegelman, Mathias Rapacioli, Léo Dontot, Nathalie Tarrat, Carles Martí, Aude Simon, Evgeny Posenitskiy
Publikováno v: Advances in Physics-X
Advances in Physics-X, 2020, 5 (1), pp.1710252. ⟨10.1080/23746149.2019.1710252⟩
Advances in Physics: X
Advances in Physics-X, TAYLOR & FRANCIS, 2020, 5 (1), pp.1710252. ⟨10.1080/23746149.2019.1710252⟩
Advances in Physics: X, Vol 5, Iss 1 (2020)
Advances in physics: X
International audience; ¡¡¡¡¡¡¡ HEAD The scopeρ of this article is to present an overview of the Density Functional based Tight Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and its standard formulation u
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ec401c641573b0a2bbbb28b5d7f01ae4
https://hal.science/hal-02512933/document
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9
Theoretical investigation of the electronic relaxation in highly excited chrysene and tetracene: The effect of armchair vs zigzag edge
Autor: Mathias Rapacioli, Fernand Spiegelman, Evgeny Posenitskiy, Didier Lemoine
Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2020, 152 (7), pp.074306. ⟨10.1063/1.5135369⟩
The Journal of Chemical Physics
International audience; Non-adiabatic molecular dynamics of neutral chrysene and tetracene molecules is investigated using Tully’s fewest switches surface hopping algorithm coupled to the time-dependent density functional based tight-binding (TD-DF
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a873765f71767afd04b07d8b4c535978
https://hal.archives-ouvertes.fr/hal-02491991
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10
Mathematic Simulation of Crystallization Refining Process of Spent Nuclear Fuel Reprocessing Desired Products in Linear Crystallizer
Autor: Tatiana Podimova, Vladimir Kasheev, Evgeny Posenitskiy, Vladimir Volk, Sergey Veselov
Publikováno v: Advanced Materials Research. 1084:666-672
The object of research is crystallization refining process of uranyl nitrate (UN) from nitric acid solution. The process of crystallization refining is a working operation which can provide effective extraction and purification of desired products (f
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ce3db9fed59e1193d88befc9fde6e423
https://doi.org/10.4028/www.scientific.net/amr.1084.666
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