NAC-TDDFT: Time-dependent density functional theory for nonadiabatic couplings

2021/05/22 by Zikuan Wang, Chenyu Wu, Wang, Zikuan +3 · 2 citations
Chemistry · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Molecular spectroscopy and chirality #Photochemistry and Electron Transfer Studies #Spectroscopy and Quantum Chemical Studies

paper · pdf · doi:10.48550/arxiv.2105.10804

openalex publication_date 2021/05/22 · openalex created_date 2021/06/07 · openalex updated_date 2026/07/28

Abstract

First-order nonadiabatic coupling matrix elements (fo-NACMEs) are the basic quantities in theoretical descriptions of electronically nonadiabatic processes that are ubiquitous in molecular physics and chemistry. Given the large size of systems of chemical interests, time-dependent density functional theory (TDDFT) is usually the first choice. However, the lack of wave functions in TDDFT renders the formulation of NAC-TDDFT for fo-NACMEs conceptually difficult. The present account aims to analyze the available variants of NAC-TDDFT in a critical but concise manner and meanwhile point out the proper ways for implementation. It can be concluded, from both theoretical and numerical points of view, that the equation of motion-based variant of NAC-TDDFT is the right choice. Possible future developments of this variant are also highlighted.

Citations

• Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
• MOlecular MAterials Property Prediction Package (MOMAP) 1.0: a software package for predicting the luminescent properties and mobility of organic functional materials

Cited by

• Analytical Excited-State Gradients and Derivative Couplings in TDDFT with Minimal Auxiliary Basis Set Approximation and GPU Acceleration
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