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A Psychophysics Paradigm for the Collection and Analysis of Similarity Judgments

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Multiconfiguration Pair-Density Functional Theory.

Prachi Sharma¹, Jie J Bao¹, Donald G Truhlar¹

¹Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA;

Annual Review of Physical Chemistry

|April 21, 2021

Summary

This summary is machine-generated.

Multiconfiguration pair-density functional theory (MC-PDFT) offers a solution for accurately calculating energies in strongly correlated systems. This approach overcomes limitations of traditional methods by using density and on-top pair density functionals.

Keywords:

correlation energy density functional theory electronic structure theory molecular energetics multiconfigurational wave function quantum chemistry spectroscopy

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Area of Science:

Quantum Chemistry
Computational Materials Science
Theoretical Physics

Background:

Kohn-Sham density functional theory (DFT) struggles with accuracy for strongly correlated systems.
Traditional DFT methods using spin densities fail to accurately predict energies for these systems.
Existing methods risk double-counting electron correlation when combining multiconfigurational references with correlation functionals.

Purpose of the Study:

To review Multiconfiguration pair-density functional theory (MC-PDFT) as a method for strongly correlated systems.
To highlight how MC-PDFT overcomes the limitations of conventional DFT and multiconfigurational approaches.
To explain the theoretical underpinnings and advantages of using functionals of total and on-top pair densities.

Main Methods:

MC-PDFT employs a functional of the total density and the on-top pair density.
It calculates the quantum mechanical part of the electronic energy entirely via a functional.
This method utilizes a suitable multiconfigurational reference function for improved accuracy.

Main Results:

MC-PDFT effectively addresses the double-counting of electron correlation.
It provides accurate energy predictions for strongly correlated systems.
The method enables efficient calculations using pair-density functionals.

Conclusions:

MC-PDFT represents a significant advancement for studying strongly correlated electronic systems.
This theory offers a robust and accurate alternative to traditional computational chemistry methods.
The review provides essential background and insights into MC-PDFT's capabilities.