Efficient Methods for Calculating and Analyzing Excited States in Molecular Complexes Article Swipe
Understanding excited states is vital to photochemistry and spectroscopy, yet the study of excited states from a theoretical viewpoint is often much more challenging than that of ground states due to the more complicated nature of excited states systems. This thesis is primarily focused on a series of topics regarding excited state electronic structure theory, aiming to improve the accuracy, efficiency and interpretability of computational methods. In particular, we generalize the recently developed ALMO-CIS approach, which is a formulation of configuration interaction singles (CIS) for molecular complexes or clusters based on absolutely-localized molecular orbitals (ALMOs), in two ways. The first is to reintroduce charge-transfer (CT) effects, and the resulting ALMO-CIS+CT method is shown to provide better accuracy in simulating spectra of large helium clusters. Secondly, a multi-reference version of ALMO-CIS is formulated, and shown to be a promising method for systems where pure charge-transfer excitations are important. We also develop and implement an energy decomposition analysis (EDA) method for studying intermolecular interactions in excited molecular systems. This EDA scheme brings insight to interesting excited-state phenomena such as solvatochromism, charge-transfer-to-solvent (CTTS) spectrum and the formation of excimers.
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- Type
- article
- Language
- en
- Landing Page
- https://escholarship.org/uc/item/3tq2w5c7
- https://escholarship.org/uc/item/3tq2w5c7
- OA Status
- green
- Related Works
- 20
- OpenAlex ID
- https://openalex.org/W2974442246
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W2974442246Canonical identifier for this work in OpenAlex
- Title
-
Efficient Methods for Calculating and Analyzing Excited States in Molecular ComplexesWork title
- Type
-
articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2019Year of publication
- Publication date
-
2019-01-01Full publication date if available
- Authors
-
Qinghui GeList of authors in order
- Landing page
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https://escholarship.org/uc/item/3tq2w5c7Publisher landing page
- PDF URL
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https://escholarship.org/uc/item/3tq2w5c7Direct link to full text PDF
- Open access
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YesWhether a free full text is available
- OA status
-
greenOpen access status per OpenAlex
- OA URL
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https://escholarship.org/uc/item/3tq2w5c7Direct OA link when available
- Concepts
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Excited state, Intermolecular force, Atomic physics, Chemistry, Curse of dimensionality, Spectroscopy, Charge (physics), Configuration interaction, Statistical physics, Physics, Quantum mechanics, Chemical physics, Computer science, Molecule, Artificial intelligenceTop concepts (fields/topics) attached by OpenAlex
- Cited by
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0Total citation count in OpenAlex
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20Other works algorithmically related by OpenAlex
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