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Related Concept Videos

The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra. Schrödinger...
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
Mean free path and Mean free time01:22

Mean free path and Mean free time

Consider the gas molecules in a cylinder. They move in a random motion as they collide with each other and change speed and direction. The average of all the path lengths between collisions is known as the "mean free path."
Atomic Nuclei: Nuclear Spin State Population Distribution01:14

Atomic Nuclei: Nuclear Spin State Population Distribution

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The de Broglie Wavelength

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Fermi Level Dynamics

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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
11:03

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

Published on: December 4, 2017

Dynamical mean-field theory for quantum chemistry.

Nan Lin1, C A Marianetti, Andrew J Millis

  • 1Department of Physics, Columbia University, New York, New York 10027, USA.

Physical Review Letters
|March 17, 2011
PubMed
Summary
This summary is machine-generated.

Dynamical mean-field theory, initially for bulk materials, is now extended to molecules. This approach accurately calculates molecular energies and excitation spectra, offering a powerful new computational tool.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Last Updated: Jun 3, 2026

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
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Published on: December 4, 2017

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

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:

  • Computational physics
  • Quantum chemistry
  • Condensed matter theory

Background:

  • Dynamical mean-field theory (DMFT) is a powerful method for solving complex many-body problems in condensed matter physics.
  • Traditionally, DMFT is applied to bulk materials with continuous energy spectra.
  • Its extension to systems with discrete energy spectra, such as molecules, presents a significant challenge.

Purpose of the Study:

  • To extend the dynamical mean-field concept to molecular systems with discrete energy spectra.
  • To assess the accuracy of this extended DMFT approach for calculating molecular properties.
  • To provide a computationally efficient alternative to existing quantum chemical methods for molecular systems.

Main Methods:

  • The study applies the extended dynamical mean-field theory (DMFT) to finite molecular systems.
  • The method approximates intractable many-body problems using a solvable auxiliary quantum impurity problem.
  • Calculations were performed on small clusters of hydrogen atoms.

Main Results:

  • The extended DMFT approach yields ground state energies competitive with leading quantum chemical methods.
  • Accuracy is particularly noted at intermediate and large interatomic distances.
  • The method also provides good approximations to the excitation spectrum of the molecules.

Conclusions:

  • Dynamical mean-field theory can be successfully extended to molecular systems.
  • This extended DMFT offers a viable and accurate computational tool for studying molecular electronic structure.
  • The approach shows promise for accurately predicting both ground and excited states of molecules.