DFT
- noun
- Specialized
:
teoría del funcional de la densidad
- Density-functional theory (DFT) is currently the method of choice for the study of structural, electronic, and dynamical properties in materials science.
- DFT calculations
- DFT methods
- DFT-based
It is, it's amazingly successful, but you don't know how to evaluate different methods within DfT against each other.
- It is, it's amazingly successful, but you don't know how to evaluate different methods within DfT against each other.
Examples
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Static and molecular dynamics (MD) calculations based on density-functional theory (DFT) are emerging as a valuable means for simulations in the field of biology, especially when coupled with classical simulations.
Academic text (2001) -
For example, regarding the DFT approach, the description of dispersion forces is still an unsolved and critical problem of current implementations.
Academic text (2001) -
The impact of DFT on physics, however, was certainly not smaller than its impact on chemistry.
Academic text (1999) -
This is indeed a difficulty that DFT shares with all other nonempirical methods.
Academic text (2001) -
In this contribution, we point out the strengths as well as the limitations of the DFT-MD method and its possible use to complement existing approaches.
Academic text (2001) -
In DFT, it has long been possible to carry out spin-polarized calculations, treating the spin-up and spin-down electrons separately.
Academic text (1999) -
Thus, DFT-based MD seems in principle to offer an ideal method that combines the accuracy of DFT and the power of MD necessary for biological systems that are intrinsically dynamical.
Academic text (2001) -
Density functional theory, or DFT, is widely used to study the electronic structure of atoms and molecules.
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Researchers prefer DFT for its ability to provide accurate results in quantum chemistry.
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One significant advantage of DFT is its efficiency in calculating the properties of complex systems.
Surface Forms
Etymology
DFT here stands for density functional theory, and density means 'how much is in one place' while theory means 'a way to explain things'. It looks at the electron 'density' to predict how a material behaves, which is why scientists use it to study electronic structure.
