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Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen bonds, and dispersion...

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Related Experiment Video

Updated: Jul 15, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

Simulating water with the self-consistent-charge density functional tight binding method: from molecular clusters to

Hao Hu¹, Zhenyu Lu, Marcus Elstner

¹Department of Chemistry, Duke University, Durham, North Carolina 27708, USA. hao.hu@duke.edu

The Journal of Physical Chemistry. A

|May 4, 2007

Summary

The self-consistent-charge density functional tight binding (SCCDFTB) method accurately simulates water, from clusters to liquids. This computational chemistry approach shows promise for studying biological systems.

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Published on: January 25, 2020

Area of Science:

Computational Chemistry
Quantum Mechanics
Materials Science

Background:

Water is fundamental to biological systems.
Accurate and inexpensive quantum mechanical methods are needed for molecular simulations.
The self-consistent-charge density functional tight binding (SCCDFTB) method is a recent development.

Purpose of the Study:

To evaluate the performance of the SCCDFTB method for simulating water.
To assess SCCDFTB's accuracy for water clusters and liquid water.

Main Methods:

Simulations of water clusters and liquid water using SCCDFTB.
Application of the linear scaling divide-and-conquer approach for liquid water simulation.

Main Results:

SCCDFTB qualitatively reproduces experimental structural and energetic properties of liquid water.
Simulations of water clusters provide insights for future SCCDFTB method improvements.

Conclusions:

SCCDFTB is a viable and cost-effective method for simulating water.
The method shows potential for future advancements in computational chemistry and biological system studies.