Inverse design of molecule–metal nanoparticle systems interacting with light for desired photophysical properties

Abstract

A computational approach to optimize molecules near metal nanoparticles and incident electric field for desired photophysical properties based on the time-dependent QM/PCM–NP method is proposed.

Optimization of General Molecular Properties in the Equilibrium Geometry Using Quantum Alchemy: An Inverse Molecular Design Approach

“…To solve this problem, the objective function of the optimization can be modulated to penalize the intermediate a as p(a, R) = − ∑ i n (a i ) l f i (R). 20 The exponent l is chosen larger than one, which makes the intermediate a unfavorable during the optimization.…”

“…To efficiently explore the chemical space using the gradient, we use continuous chemical space interpolated by introducing virtual alchemical molecules. The alchemical molecules have already been utilized in inverse design methods to facilitate exploration: LCAP and quantum algorithm-based alchemical optimization approaches represent alchemical molecules at the atomic level; in the design of molecular aggregates and plasmonic systems, alchemical molecules are described at the molecular level. , MDM adopts the latter approach and conceptually represents the alchemical molecular species as a weighted average of candidate molecular species . The weights a ({ a i } i = 1 n ) are called participation coefficients.…”

“…When several optimized a i have large values, rounded a have zero values and do not satisfy eq , and MDM fails to predict a candidate molecule with a desired property. To solve this problem, the objective function of the optimization can be modulated to penalize the intermediate a as p ( a , R ) = – ∑ i n ( a i ) l f i ( R ) . The exponent l is chosen larger than one, which makes the intermediate a unfavorable during the optimization.…”