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A Photonic System for Generating Unconditional Polarization-Entangled Photons Based on Multiple Quantum Interference

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Published on: September 5, 2019

A quantum-mechanical perspective on linear response theory within polarizable embedding.

Nanna Holmgaard List¹, Patrick Norman¹, Jacob Kongsted²

¹Division of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology, Roslagstullsbacken 15, SE-106 91 Stockholm, Sweden.

The Journal of Chemical Physics

|June 24, 2017

Summary

We derived linear response theory for polarizable embedding models using quantum mechanics. This work clarifies how to best describe subsystem contributions to molecular properties.

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Area of Science:

Quantum mechanics
Theoretical chemistry
Computational chemistry

Background:

Polarizable embedding models are crucial for simulating molecular properties in complex environments.
Linear response theory provides a framework for understanding how systems react to external perturbations.
Accurate theoretical descriptions are needed to interpret computational results.

Purpose of the Study:

To rigorously derive linear response theory within the framework of polarizable embedding.
To analyze different subsystem decompositions of the linear response function.
To clarify the theoretical underpinnings of polarizable embedding models.

Main Methods:

Quantum-mechanical treatment of composite systems.
Introduction of symmetric and nonsymmetric subsystem decompositions.
Analysis of pole structures and residues of the linear response function.

Main Results:

A rigorous derivation of linear response theory for polarizable embedding.
Identification of key features and approximate forms of the response function.
Demonstration of the application to a model system.

Conclusions:

The study provides a theoretical justification for current polarizable embedding descriptions.
It clarifies the choice of response function and highlights challenges in separating subsystem contributions.
The findings aid in the accurate calculation of molecular properties.