Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

Molecular and Ionic Solids

Molecular and Ionic Solids

Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...

Network Covalent Solids

Network Covalent Solids

Network covalent solids contain a three-dimensional network of covalently bonded atoms as found in the crystal structures of nonmetals like diamond, graphite, silicon, and some covalent compounds, such as silicon dioxide (sand) and silicon carbide (carborundum, the abrasive on sandpaper). Many minerals have networks of covalent bonds.
To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...

Energy Bands in Solids

Energy Bands in Solids

Isolated atoms have discrete energy levels that are well described by the Bohr model. And, it quantifies the energy of an electron in a hydrogen atom as En. Higher quantum numbers 'n' yield less negative, closer electron energy levels.
Band Formation:
When atoms are brought close together, as in a solid, these discrete energy levels begin to split due to the overlap of electron orbitals from adjacent atoms. This split occurs because of the Pauli exclusion principle, which states that no two...

Van der Waals Equation

Van der Waals Equation

The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...

The Van der Waals Equation

The Van der Waals Equation

The ideal gas law is based on two simplifying assumptions: first, that there are no intermolecular attractions between gas molecules, and second, that the volume occupied by the molecules themselves is negligible compared with the volume of the container. However, these assumptions don't hold up under all conditions - specifically, at high pressures and low temperatures, as gas tends to deviate from ideal gas behavior.The van der Waals equation is an enhanced version of the ideal gas law,...

Molecular Orbital Theory I

Molecular Orbital Theory I

Overview of Molecular Orbital Theory

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by

Same author

Clinical impact of potential drug-drug interactions between midostaurin and posaconazole in FLT3-mutated AML.

Antimicrobial agents and chemotherapy·2026

Same author

Controlled Triazine-Based Covalent Functionalization of Black Phosphorus for Degradable Hybrid Materials.

Small (Weinheim an der Bergstrasse, Germany)·2026

Same author

The role of nickel hydroxide phases in wastewater electrolysis for sustainable green hydrogen production.

Nanoscale·2026

Same author

A simple approach to attosecond electronic chirality flips using triatomic molecules.

Physical chemistry chemical physics : PCCP·2026

Same author

Non-equilibrium charge transport through molecular junctions as stochastic many-electron dynamics.

The Journal of chemical physics·2026

Same author

First-Principles Investigation of Adsorption of Ethene on a Twice Oxidized NiF<sub>2</sub> (001) Surface: A Model for the Simons Process.

Chemphyschem : a European journal of chemical physics and physical chemistry·2025

Search research articles

Related Experiment Video

Updated: May 24, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

Wavefunction-based electron correlation methods for solids.

Carsten Müller¹, Beate Paulus

¹Institut für Chemie und Biochemie, Physikalische und Theoretische Chemie, Freie Universität Berlin, Takustrasse 3, 14195 Berlin, Germany. carsten.mueller@fu-berlin.de

Physical Chemistry Chemical Physics : PCCP

|March 1, 2012

Summary

This summary is machine-generated.

This article reviews wavefunction-based methods for electron correlation in 3D systems, focusing on the method of increments and local MP2. It highlights their applications, strengths, and weaknesses, including new developments for open-shell systems and graphene.

More Related Videos

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

Related Experiment Videos

Last Updated: May 24, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

Area of Science:

Computational Chemistry
Quantum Chemistry
Materials Science

Background:

Electron correlation significantly impacts material properties.
Accurate treatment of electron correlation is computationally demanding for periodic systems.
Wavefunction-based methods offer high accuracy for electron correlation.

Purpose of the Study:

To provide an overview of common electron correlation treatment methods in 3D-periodic systems.
To emphasize wavefunction-based approaches like the method of increments and local MP2.
To discuss the applicability and limitations of these methods.

Main Methods:

Focus on wavefunction-based correlation methods.
Detailed discussion of the method of increments.
Application of the local MP2 method using the Cryscor program.

Main Results:

Comparison of strengths and weaknesses of different electron correlation treatment approaches.
Examples of method applications are provided.
Recent developments for open-shell systems and graphene are discussed.

Conclusions:

Wavefunction-based methods are crucial for accurate electron correlation in periodic systems.
The method of increments and local MP2 are powerful tools with specific advantages and limitations.
Ongoing developments extend the applicability of these methods to complex systems.