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Related Concept Videos

Trends in Lattice Energy: Ion Size and Charge02:54

Trends in Lattice Energy: Ion Size and Charge

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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:
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Van der Waals Equation01:10

Van der Waals Equation

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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...
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Electronic Structure of Atoms02:28

Electronic Structure of Atoms

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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...
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Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

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Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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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...
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The principle of conservation of mass is a fundamental law in fluid mechanics and is applied using the continuity equation. We apply the concept to a finite control volume to derive the continuity equation.
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Updated: Dec 22, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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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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Large scale and linear scaling DFT with the CONQUEST code.

Ayako Nakata1, Jack S Baker2, Shereif Y Mujahed2

  • 1International Centre for Materials Nanoarchitectonics (MANA), National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan.

The Journal of Chemical Physics
|May 3, 2020
PubMed
Summary
This summary is machine-generated.

The Conquest code offers efficient large-scale electronic structure calculations using density functional theory (DFT). Its linear scaling approach enables simulations of millions of atoms, advancing computational materials science.

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Area of Science:

  • Computational physics and chemistry
  • Materials science
  • Quantum mechanics

Background:

  • Density Functional Theory (DFT) is a powerful quantum mechanical modeling method.
  • Simulating large atomic systems requires computationally efficient algorithms.
  • The conquest code is designed for large-scale electronic structure calculations.

Purpose of the Study:

  • To detail the theory and implementation of the conquest code for large-scale DFT.
  • To highlight the code's parallel scaling capabilities.
  • To showcase recent applications and developments.

Main Methods:

  • Linear scaling and diagonalization algorithms for electronic structure.
  • Density matrix representation and ground state search.
  • Implementation of molecular dynamics with linear scaling.

Main Results:

  • Demonstration of excellent parallel scaling for DFT calculations.
  • Application of the code to systems with thousands to millions of atoms.
  • Successful implementation of linear scaling molecular dynamics.

Conclusions:

  • The conquest code provides an efficient and scalable solution for large-scale DFT.
  • Its performance enables the study of complex materials and systems.
  • Ongoing developments continue to expand its capabilities and applications.