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Related Experiment Video

Updated: Jun 3, 2026

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

Published on: December 4, 2017

Dynamical mean-field theory from a quantum chemical perspective.

Dominika Zgid¹, Garnet Kin-Lic Chan

¹Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, USA. dominika.zgid@gmail.com

The Journal of Chemical Physics

|March 10, 2011

Summary

This study integrates quantum chemistry with dynamical mean-field theory (DMFT) to enhance calculations for complex materials. Researchers developed new methods for DMFT using quantum chemical techniques, improving accuracy for electronic correlation problems.

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An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Area of Science:

Quantum Chemistry
Condensed Matter Physics
Computational Materials Science

Background:

Dynamical Mean-Field Theory (DMFT) extends quantum chemistry methods to infinite systems.
Local correlation approximations are key to DMFT's applicability.
Bridging quantum chemical and DMFT formalisms is crucial for advanced material simulations.

Purpose of the Study:

To explore the integration of quantum chemical techniques with Dynamical Mean-Field Theory (DMFT).
To develop novel ab initio Hamiltonians and impurity solvers for DMFT.
To address challenges in applying DMFT to electronic correlation problems in materials.

Main Methods:

An informal overview of DMFT using quantum chemical language.
Implementation of DMFT starting from an ab initio Hartree-Fock Hamiltonian.
Utilizing the configuration interaction hierarchy as an approximate impurity solver for DMFT.
Investigating numerical convergence issues within DMFT.

Main Results:

A novel DMFT implementation avoiding double counting errors.
Demonstrated use of configuration interaction for DMFT impurity solvers.
Analysis of numerical convergence challenges in DMFT.
Validation of methods using the cubic hydrogen model.

Conclusions:

Quantum chemical approaches offer promising avenues for advancing DMFT.
Further development of ab initio Hamiltonians and solvers is needed.
The cubic hydrogen model serves as a valuable benchmark for correlation methods.