| dbo:abstract |
Newton-X is a general program for molecular dynamics simulations beyond the Born-Oppenheimer approximation. It has been primarily used for simulations of ultrafast processes (femtosecond to picosecond time scale) in photoexcited molecules. It has also been used for simulation of band envelops of absorption and emission spectra. Newton-X uses the trajectory surface hopping method, a semi-classical approximation in which the nuclei are treated classically by Newtonian dynamics, while the electrons are treated as a quantum subsystem via a local approximation of the Time-dependent Schrödinger Equation. Nonadiabatic effects (the spread of the nuclear wave packet between several states) are recovered by a stochastic algorithm, which allows individual trajectories to change between different potential energy states during the dynamics. (en) |
| dbo:developer |
dbr:Mario_Barbatti |
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2.2 |
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dbr:Perl dbr:C_(programming_language) |
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wiki-commons:Special:FilePath/Newton-X.jpg?width=300 |
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http://www.newtonx.org http://www.newtonx.org/ https://groups.google.com/forum/%3Ffromgroups%23!forum/newtonx https://www.youtube.com/user/mbarbatti |
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dbr:Quantum_chemistry dbr:Electron_mass dbr:Perl dbr:Input/output dbr:Nuclear_ensemble_approach dbr:Elementary_charge dbr:Emission_spectrum_(fluorescence_spectroscopy) dbr:GAMESS_(US) dbr:Gaussian_(software) dbr:Google_Scholar dbr:Configuration_interaction dbr:Vacuum_permittivity dbr:Computational_chemistry dbr:Femtosecond dbr:Picosecond dbr:Potential_energy_surface dbr:COLUMBUS dbr:C_(programming_language) dbr:Wave_packet dbr:Wigner_quasiprobability_distribution dbr:John_C._Tully dbr:QM/MM dbr:File:Files_and_directories_structure_in_Newton-X.jpg dbr:Fortran_90 dbr:Parallelization dbr:Molecular_dynamics dbr:Born-Oppenheimer_approximation dbr:Coupled_cluster dbr:Ultrafast_molecular_process dbc:Computational_chemistry_software dbr:Ab_initio_quantum_chemistry_methods dbr:Absorption_cross_section dbr:Absorption_spectroscopy dbr:Theresa_Windus dbr:Mario_Barbatti dbr:Speed_of_light dbr:Reduced_Planck_constant dbr:Inner_product dbr:Newtonian_dynamics dbr:Sharon_Hammes-Schiffer dbr:Refractive_index dbr:TURBOMOLE dbr:Surface_hopping dbr:Multireference_configuration_interaction dbr:Vibronic_coupling dbr:Linear_response dbr:Semiempirical_quantum_chemistry_method dbr:Dynamic_allocation dbr:GAUSSIAN dbr:MCSCF dbr:Quantum_chemistry_computer_programs dbr:TDDFT dbr:Time-dependent_Schrödinger_equation dbr:Wavefunction dbr:Wavefunctions dbr:File:Newton-x_Structure.jpg |
| dbp:caption |
Snapshot of Newton-X main menu. (en) |
| dbp:developer |
M. Barbatti, G. Granucci, M. Ruckenbauer, F. Plasser, R. Crespo-Otero, J. Pittner, M. Persico, H. Lischka (en) |
| dbp:latestReleaseVersion |
2.200000 (xsd:double) |
| dbp:logo |
Newton-X.jpg (en) |
| dbp:operatingSystem |
Linux (en) |
| dbp:programmingLanguage |
Perl, Fortran, C (en) |
| dbp:screenshot |
Newton-X Menu.jpg (en) |
| dbp:title |
Newton-X: A Package for Newtonian Dynamics Close to the Crossing Seam (en) |
| dbp:website |
http://www.newtonx.org/ |
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dbt:Infobox_software dbt:Reflist dbt:Short_description |
| dcterms:subject |
dbc:Computational_chemistry_software |
| gold:hypernym |
dbr:Program |
| rdf:type |
owl:Thing dbo:Software schema:CreativeWork dbo:Work wikidata:Q386724 wikidata:Q7397 |
| rdfs:comment |
Newton-X is a general program for molecular dynamics simulations beyond the Born-Oppenheimer approximation. It has been primarily used for simulations of ultrafast processes (femtosecond to picosecond time scale) in photoexcited molecules. It has also been used for simulation of band envelops of absorption and emission spectra. (en) |
| rdfs:label |
Newton-X (en) |
| owl:sameAs |
freebase:Newton-X wikidata:Newton-X https://global.dbpedia.org/id/2Nxag |
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wikipedia-en:Newton-X?oldid=1120552703&ns=0 |
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wiki-commons:Special:FilePath/Files_and_directories_structure_in_Newton-X.jpg wiki-commons:Special:FilePath/Newton-X.jpg wiki-commons:Special:FilePath/Newton-X_Menu.jpg wiki-commons:Special:FilePath/Newton-x_Structure.jpg |
| foaf:homepage |
http://www.newtonx.org/ |
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wikipedia-en:Newton-X |
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dbr:Mario_Barbatti |
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dbr:NewtonX |
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dbr:Hans_Lischka dbr:Mario_Barbatti dbr:NewtonX |
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wikipedia-en:Newton-X |
