Category:Forces: Difference between revisions
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=== Introduction === | === Introduction === | ||
Forces on particles are a fundamental concept in condensed matter physics and chemistry. These forces describe the interactions that cause particles, such as atoms and molecules, to move and behave in specific ways. In VASP forces result from electromagnetic interactions which can be computed from DFT by the use of the [[Hellmann-Feynman forces|Hellmann-Feynman theorem]], the [[ACFDT/RPA calculations|random-phase approximation]] or by the use of [[Machine learning force field: Theory|machine learning force fields]]. Understanding these forces is crucial in many aspects, as for example: | Forces on particles are a fundamental concept in condensed matter physics and chemistry. These forces describe the interactions that cause particles, such as atoms and molecules, to move and behave in specific ways. In VASP forces result from electromagnetic interactions which can be computed from DFT by the use of the [[Hellmann-Feynman forces|Hellmann-Feynman theorem]], the [[ACFDT/RPA calculations|random-phase approximation]] or by the use of [[Machine learning force field: Theory|machine learning force fields]]. Understanding these forces is crucial in many aspects of science, as for example: | ||
* predicting the atomic structure of solids and molecules | * predicting the atomic structure of solids and molecules | ||
* to engineer and design new materials | * to engineer and design new materials | ||
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* predicting and understanding thermodynamic proerties | * predicting and understanding thermodynamic proerties | ||
Formally the force acting on a particle is the rate of change of it's velocity. BY introducing | |||
the particle ve | |||
<math> | |||
\mathbf{v} = \frac{d\mathbf{r}}{dt} | |||
</math> | |||
=== Theory === | === Theory === | ||
Revision as of 10:01, 18 October 2023
Introduction
Forces on particles are a fundamental concept in condensed matter physics and chemistry. These forces describe the interactions that cause particles, such as atoms and molecules, to move and behave in specific ways. In VASP forces result from electromagnetic interactions which can be computed from DFT by the use of the Hellmann-Feynman theorem, the random-phase approximation or by the use of machine learning force fields. Understanding these forces is crucial in many aspects of science, as for example:
- predicting the atomic structure of solids and molecules
- to engineer and design new materials
- predicting and optimizing chemical reactions
- improving and understanding catalysis
- predicting and understanding thermodynamic proerties
Formally the force acting on a particle is the rate of change of it's velocity. BY introducing the particle ve
