About: Ab initio multiple spawning

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The ab initio multiple spawning, or AIMS, method is a time-dependent formulation of quantum chemistry. In AIMS, nuclear dynamics and electronic structure problems are solved simultaneously. Quantum mechanical effects in the nuclear dynamics are included, especially the nonadiabatic effects which are crucial in modeling dynamics on multiple electronic states. The method was developed by chemistry professor Todd Martinez.

Attributes	Values
rdf:type	drug
rdfs:label	Ab initio multiple spawning (en)
rdfs:comment	The ab initio multiple spawning, or AIMS, method is a time-dependent formulation of quantum chemistry. In AIMS, nuclear dynamics and electronic structure problems are solved simultaneously. Quantum mechanical effects in the nuclear dynamics are included, especially the nonadiabatic effects which are crucial in modeling dynamics on multiple electronic states. The method was developed by chemistry professor Todd Martinez. (en)
dcterms:subject	Quantum chemistry Theoretical chemistry
Wikipage page ID	6786507 (xsd:integer)
Wikipage revision ID	1098446698 (xsd:integer)
Link from a Wikipage to another Wikipage	Quantum chemistry Quantum mechanics Todd Martinez Covalent Ion Cyclobutene Ethylene Formulation Quantum chemistry Theoretical chemistry Woodward–Hoffmann rules Photochemistry Vibronic coupling dbr:Wikt:simultaneously
Link from a Wikipage to an external page	https://dx.doi.org/10.1021/jp994174i https://dx.doi.org/10.1063/1.476142
sameAs	Ab initio multiple spawning Ab initio multiple spawning Ab initio multiple spawning
dbp:wikiPageUsesTemplate	dbt:Short_description dbt:Quantum-chemistry-stub
has abstract	The ab initio multiple spawning, or AIMS, method is a time-dependent formulation of quantum chemistry. In AIMS, nuclear dynamics and electronic structure problems are solved simultaneously. Quantum mechanical effects in the nuclear dynamics are included, especially the nonadiabatic effects which are crucial in modeling dynamics on multiple electronic states. The AIMS method makes it possible to describe photochemistry from first principles molecular dynamics, with no empirical parameters. The method has been applied to two molecules of interest in organic photochemistry - ethylene and cyclobutene. The photodynamics of ethylene involves both covalent and ionic electronic excited states and the return to the ground state proceeds through a pyramidalized geometry. For the photoinduced ring opening of cyclobutene, is it shown that the disrotatory motion predicted by the Woodward–Hoffmann rules is established within the first 50 fs after optical excitation. The method was developed by chemistry professor Todd Martinez. (en)
gold:hypernym	Formulation
prov:wasDerivedFrom	wikipedia-en:Ab_initio_multiple_spawning?oldid=1098446698&ns=0
page length (characters) of wiki page	1932 (xsd:nonNegativeInteger)
foaf:isPrimaryTopicOf	wikipedia-en:Ab_initio_multiple_spawning
is Link from a Wikipage to another Wikipage of	Conical intersection Todd Martinez Mixed quantum-classical dynamics
is known for of	Todd Martinez
is foaf:primaryTopic of	wikipedia-en:Ab_initio_multiple_spawning

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