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Related Concept Videos

Trends in Lattice Energy: Ion Size and Charge02:54

Trends in Lattice Energy: Ion Size and Charge

An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:
The Van der Waals Equation01:26

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,...
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Electronic Structure of Atoms


An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum numbers:  n, l, ml, and...
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Fermi Level Dynamics

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Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization
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Van der Waals Equation

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Related Experiment Video

Updated: May 31, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Published on: April 12, 2019

Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP

Chris-Kriton Skylaris1, Peter D Haynes, Arash A Mostofi

  • 1School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, UK.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|June 23, 2011
PubMed
Summary
This summary is machine-generated.

The ONETEP program uses a novel approach for density functional theory calculations, enabling linear-scaling computational costs for large systems. This method provides high accuracy and efficiency across various parallel computing architectures.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Biophysics

Background:

  • Conventional Kohn-Sham density functional theory (KS-DFT) methods exhibit cubic-scaling computational cost, limiting their application to small systems.
  • Efficient simulation of large-scale systems is crucial for advancements in materials science, drug discovery, and nanotechnology.

Purpose of the Study:

  • To introduce and detail the ONETEP program, a software package designed for large-scale electronic structure calculations.
  • To demonstrate the linear-scaling computational efficiency and accuracy of ONETEP for complex systems.

Main Methods:

  • Employs the single-particle density matrix reformulation of KS-DFT.
  • Utilizes a plane wave basis set, specifically periodic sinc functions, and pseudopotentials.
  • Optimized for performance on diverse parallel computing architectures, from clusters to supercomputers.

Main Results:

  • Achieves linear-scaling computational cost and memory requirements with respect to the number of atoms.
  • Demonstrates accuracy and systematic improvability comparable to conventional cubic-scaling plane wave methods.
  • Successfully applied to a range of problems including materials, biomolecules, and nanostructures.

Conclusions:

  • ONETEP offers a computationally efficient and accurate approach for large-scale electronic structure calculations.
  • The software enables the study of complex systems previously intractable with traditional methods.
  • ONETEP is a versatile tool with broad applicability across various scientific domains.