Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory

Grofe, Adam; Qu, Zexing; Truhlar, Donald G.; Li, Hui; Gao, Jiali

doi:10.1021/acs.jctc.6b01176

Title: Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory

Journal Article · Mon Jan 30 00:00:00 EST 2017 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.6b01176· OSTI ID:1462349

Grofe, Adam ^[1]; Qu, Zexing ^[2];

^[3]; Li, Hui ^[2];

^[1]

Jilin Univ., Changchun (China). Inst. of Theoretical Chemistry; Univ. of Minnesota, Minneapolis, MN (United States). Dept. of Chemistry and Supercomputing Inst.
Jilin Univ., Changchun (China). Inst. of Theoretical Chemistry
Univ. of Minnesota, Minneapolis, MN (United States). Dept. of Chemistry and Supercomputing Inst.

Here, we describe a diabatic-at-construction (DAC) strategy for defining diabatic states to determine the adiabatic ground and excited electronic states and their potential energy surfaces using the multistate density functional theory (MSDFT). The DAC approach differs in two fundamental ways from the adiabatic-to-diabatic (ATD) procedures that transform a set of preselected adiabatic electronic states to a new representation. (1) The DAC states are defined in the first computation step to form an active space, whose configuration interaction produces the adiabatic ground and excited states in the second step of MSDFT. Thus, they do not result from a similarity transformation of the adiabatic states as in the ATD procedure; they are the basis for producing the adiabatic states. The appropriateness and completeness of the DAC active space can be validated by comparison with experimental observables of the ground and excited states. (2) The DAC diabatic states are defined using the valence bond characters of the asymptotic dissociation limits of the adiabatic states of interest, and they are strictly maintained at all molecular geometries. Consequently, DAC diabatic states have specific and well-defined physical and chemical meanings that can be used for understanding the nature of the adiabatic states and their energetic components. Here we present results for the four lowest singlet states of LiH and compare them to a well-tested ATD diabatization method, namely the 3-fold way; the comparison reveals both similarities and differences between the ATD diabatic states and the orthogonalized DAC diabatic states. Furthermore, MSDFT can provide a quantitative description of the ground and excited states for LiH with multiple strongly and weakly avoided curve crossings spanning over 10 Å of interatomic separation.

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Research Organization:: Univ. of New Mexico, Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Natural Science Foundation of China (NSFC); National Institutes of Health (NIH)

Grant/Contract Number:: SC0016214; 91541124; GM46736; SC0015997

OSTI ID:: 1462349

Journal Information:: Journal of Chemical Theory and Computation, Vol. 13, Issue 3; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 45 works

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