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

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Communication: A simplified coupled-cluster Lagrangian for polarizable embedding.

Katharina Krause¹, Wim Klopper¹

¹Karlsruhe Institute of Technology (KIT), Institute of Physical Chemistry, Theoretical Chemistry Group, KIT Campus South, P.O. Box 6980, 76049 Karlsruhe, Germany.

The Journal of Chemical Physics

|February 1, 2016

Summary

A new simplified coupled-cluster Lagrangian method is introduced for quantum systems in polarizable environments. This approach decouples amplitude equations, ensuring energy corresponds to a stationary point for accurate calculations.

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Area of Science:

Quantum Chemistry
Theoretical Chemistry
Computational Physics

Background:

Coupled-cluster theory is a powerful quantum chemistry method for electronic structure calculations.
Treating quantum systems in polarizable environments presents significant computational challenges.
Existing methods often involve complex Lagrangians and coupled equations.

Purpose of the Study:

To develop a simplified Lagrangian for coupled-cluster calculations.
To enable accurate treatment of quantum mechanical systems within a polarizable environment.
To improve the efficiency and stability of coupled-cluster methods.

Main Methods:

A simplified coupled-cluster Lagrangian formulation is proposed.
The Lagrangian is designed to be linear in Lagrangian multipliers.
Amplitude equations are decoupled from the Lagrangian multipliers.

Main Results:

The simplified approach successfully treats quantum systems in polarizable environments.
Decoupling the amplitude equations simplifies the computational procedure.
The energy derived from the projected coupled-cluster equation is shown to be a stationary point of the Lagrangian.

Conclusions:

The proposed simplified coupled-cluster Lagrangian offers an efficient and accurate method.
This method provides a robust framework for studying quantum systems in complex environments.
The decoupling strategy enhances the practicality of coupled-cluster calculations.