density functional theory Insights

What is density functional theory?

Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using DFT, the properties of a many-electron system can be determined by using functionals, which are functions of another function (the spatially dependent electron density). DFT is among the most popular and versatile methods available in quantum chemistry, condensed matter physics, and materials science.

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molecular dynamics

Molecular dynamics is a computational method used to simulate the movement of atoms and molecules. It is often used as an alternative method to DFT for simulating materials.

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Fortran

Fortran is a programming language often used for scientific computing and high-performance computing, and many DFT codes are written in Fortran.

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Python

Python is a versatile programming language often used for scripting, data analysis, and workflow management in DFT calculations. It is used for pre- and post-processing DFT results.

What is density functional theory?

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