{"id":{"repo_id":"qu-belfast","oai_identifier":"oai:pure.qub.ac.uk/portal:studenttheses/4b2b035a-de6a-4079-878d-a9ad3f8ff52c"},"canonical_url":"https://search.dev.ndltd.org/etd/qu-belfast/oai:pure.qub.ac.uk/portal:studenttheses/4b2b035a-de6a-4079-878d-a9ad3f8ff52c","repository":{"repo_id":"qu-belfast","name":"Queen's University Belfast","base_url":"https://pureadmin.qub.ac.uk/ws/oai"},"display":{"title":"Probing the dynamical response of organic molecules to intense laser pulses","abstract":"We probe the dynamical response of organic molecules to intense laser pulses using a mixed quantum-classical approach in which the electrons are described using time dependent density functional theory while the ions move classically. We begin by laying out the theory behind the work including an explanation of the calculations. Then we look at the interaction of benzene with both circularly- and linearly-polarised infra-red laser pulses. The effect of allowing the ions to move is investigated as is the effect of including self-interaction corrections to the exchange-correlation functional. We then move on to study ionization of acetylene by vacuum ultra-violet (VUV) laser pulses.<br/><br/>We focus on orientation effects with the molecule in parallel and perpendicular orientation to the laser and investigate tuning the laser to drive excitation. Our final set of results looks at methyl oxirane (a chiral molecule). We investigate the difference in the response of the enantiomers to left- and right-circularly polarized light.","abstract_html":"We probe the dynamical response of organic molecules to intense laser pulses using a mixed quantum-classical approach in which the electrons are described using time dependent density functional theory while the ions move classically. We begin by laying out the theory behind the work including an explanation of the calculations. Then we look at the interaction of benzene with both circularly- and linearly-polarised infra-red laser pulses. The effect of allowing the ions to move is investigated as is the effect of including self-interaction corrections to the exchange-correlation functional. We then move on to study ionization of acetylene by vacuum ultra-violet (VUV) laser pulses.&lt;br/&gt;&lt;br/&gt;We focus on orientation effects with the molecule in parallel and perpendicular orientation to the laser and investigate tuning the laser to drive excitation. Our final set of results looks at methyl oxirane (a chiral molecule). We investigate the difference in the response of the enantiomers to left- and right-circularly polarized light.","abstract_has_math":false,"creators":["Wardlow, Abigail"],"institution":"Queen's University Belfast","degree_name":"Doctor of Philosophy","degree_level":"Doctoral Thesis","degree_discipline":null,"degree_department":null,"school":null,"contributors":[],"advisors":["Greenwood, Jason","Dundas, Daniel","Kohanoff, Jorge"],"committee_chairs":[],"committee_members":[],"year":2020,"date_issued":"2020-7","date_published":"2020-7","updated_at":"2026-07-24T03:55:18Z","subjects":[],"languages":["eng"],"rights":[],"rights_urls":[],"identifier_entries":[{"key":"dc:identifier","label":"Identifier","values":["oai:pure.qub.ac.uk/portal:studenttheses/4b2b035a-de6a-4079-878d-a9ad3f8ff52c"],"render_values":[{"text":"oai:pure.qub.ac.uk/portal:studenttheses/4b2b035a-de6a-4079-878d-a9ad3f8ff52c","href":null,"code":true}]}]},"links":{"outbound_url":"https://pure.qub.ac.uk/en/studentTheses/4b2b035a-de6a-4079-878d-a9ad3f8ff52c","outbound_label":"Repository record","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.advisor","label":"Advisor","values":["Greenwood, Jason","Dundas, Daniel","Kohanoff, Jorge"]},{"key":"dc:contributor.sponsor","label":"Sponsor","values":["Engineering and Physical Sciences Research Council"]},{"key":"dc:creator","label":"Author","values":["Wardlow, Abigail"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2020-7"]},{"key":"dc:date.issued","label":"Date","values":["2020-7"]},{"key":"dc:publisher.department","label":"Dc Publisher Department","values":["School of Mathematics and Physics"]},{"key":"dc:publisher.institution","label":"Dc Publisher Institution","values":["Queen's University Belfast"]},{"key":"dc:relation.isreferencedby","label":"Dc Relation Isreferencedby","values":["https://pure.qub.ac.uk/en/studentTheses/4b2b035a-de6a-4079-878d-a9ad3f8ff52c"]},{"key":"dc:type","label":"Dc Type","values":["Thesis"]},{"key":"dc:type.qualificationlevel","label":"Dc Type Qualificationlevel","values":["Doctoral Thesis"]},{"key":"dc:type.qualificationname","label":"Dc Type Qualificationname","values":["Doctor of Philosophy"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["eng"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["oai:pure.qub.ac.uk/portal:studenttheses/4b2b035a-de6a-4079-878d-a9ad3f8ff52c","https://pure.qub.ac.uk/en/studentTheses/4b2b035a-de6a-4079-878d-a9ad3f8ff52c"]},{"key":"dc:identifier.uri","label":"Identifier URI","values":["https://pure.qub.ac.uk/files/205507710/Probing_the_dynamical_response_of_organic_molecules_to_intense_laser_pulses.pdf"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["We probe the dynamical response of organic molecules to intense laser pulses using a mixed quantum-classical approach in which the electrons are described using time dependent density functional theory while the ions move classically. We begin by laying out the theory behind the work including an explanation of the calculations. Then we look at the interaction of benzene with both circularly- and linearly-polarised infra-red laser pulses. The effect of allowing the ions to move is investigated as is the effect of including self-interaction corrections to the exchange-correlation functional. We then move on to study ionization of acetylene by vacuum ultra-violet (VUV) laser pulses.<br/><br/>We focus on orientation effects with the molecule in parallel and perpendicular orientation to the laser and investigate tuning the laser to drive excitation. Our final set of results looks at methyl oxirane (a chiral molecule). We investigate the difference in the response of the enantiomers to left- and right-circularly polarized light."]},{"key":"dc:title","label":"Title","values":["Probing the dynamical response of organic molecules to intense laser pulses"]}]}],"canonical_facts":{"dc:contributor.advisor":["Greenwood, Jason","Dundas, Daniel","Kohanoff, Jorge"],"dc:contributor.sponsor":["Engineering and Physical Sciences Research Council"],"dc:creator":["Wardlow, Abigail"],"dc:date":["2020-7"],"dc:date.issued":["2020-7"],"dc:description.abstract":["We probe the dynamical response of organic molecules to intense laser pulses using a mixed quantum-classical approach in which the electrons are described using time dependent density functional theory while the ions move classically. We begin by laying out the theory behind the work including an explanation of the calculations. Then we look at the interaction of benzene with both circularly- and linearly-polarised infra-red laser pulses. The effect of allowing the ions to move is investigated as is the effect of including self-interaction corrections to the exchange-correlation functional. We then move on to study ionization of acetylene by vacuum ultra-violet (VUV) laser pulses.<br/><br/>We focus on orientation effects with the molecule in parallel and perpendicular orientation to the laser and investigate tuning the laser to drive excitation. Our final set of results looks at methyl oxirane (a chiral molecule). 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