What question did this study set out to answer?

The aim is to optimize geometry for nonlocal excited states using the divide-and-conquer method.

May 15, 2026

Geometry Optimization for Nonlocal Excited State Using the Divide-and-Conquer Method

RNRyusei NishimuraWaseda University TYTakeshi YoshikawaToho University KSKen SakataToho University

Key Points

The aim is to optimize geometry for nonlocal excited states using the divide-and-conquer method.
Applied the divide-and-conquer method to push-pull polyenes and [9]CPP.
Analyzed excited-state structural relaxation under varying buffer sizes.
Assessed standard results for gradient convergence.
The divide-and-conquer gradients converge to standard results with increased buffer size.
Accurately reproduce structural relaxation, including notable quinoid distortion.
Achieved a significant Stokes shift for [9]CPP.

Abstract

). Applications to push-pull polyenes and 9cycloparaphenylene (9CPP) demonstrate that the DC-based gradients systematically converge toward standard results with increasing buffer size and accurately reproduce excited-state structural relaxation, including the pronounced quinoid distortion and large Stokes shift in 9CPP. These results establish the present method as a practical and scalable approach for excited-state geometry optimization in systems beyond the feasible range of conventional excited-state techniques.

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