A Density Functional Valence Bond Study on the Excited States.

Xun Wu, Peikun Zheng, Tingzhen Chen, Chen Zhou, Peifeng Su, Wei Wu

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Article in Molecules (Basel, Switzerland), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 · Who and what money

Authors and funding

6 authors.

Xun WuState Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China.

Peikun ZhengState Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China.

Tingzhen ChenState Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China.

Chen ZhouState Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China.

Peifeng SuState Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China.ORCID 0000-0003-4398-6888

Wei WuState Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China.

Funding

Fundamental Research Funds for the Central Universities 20720220015National Natural Science Foundation of China 22303070National Natural Science Foundation of China 22373077

6 · The paper itself

Abstract

The accurate description of excited states is crucial for the development of electronic structure theory. In addition to determining excitation energies, strong state interactions arise when electronic states with the same symmetry are degenerate or nearly degenerate, often requiring a multi-state treatment. These strong correlation effects and state interactions can be effectively handled by the Hamiltonian matrix correction-based density functional valence bond (hc-DFVB) method, a multi-reference density functional theory capable of accurately describing electronic state interactions. In this paper, we explore the low-lying excited states of four isoelectronic systems (C

Indexed as

density functional valence bond methodelectronic correlationexcited statesstate interactionvalence bond theory

Identifiers

PMID39942594

DOI10.3390/molecules30030489

PMCPMC11820789

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