Examples of 'density functional' in a sentence
Meaning of "density functional"
density functional: This term is commonly used in the field of computational chemistry to describe a method that determines the electronic structure of a system based on its electron density
How to use "density functional" in a sentence
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density functional
Density functional theory is used to overcome this limitation.
He worked extensively on density functional theory.
Density functional theory approximations from semiclassical considerations.
This thesis studies the limitations of density functional theory.
Density functional theory provides means to simplify the calculations.
The proposed models were validated by density functional theory calculations.
Density functional calculations are used to rationalize this phenomenon.
This model was built upon a density functional theory set.
Density functional methods.
Bond energies can be predicted using density functional theory calculations.
Density functional theory.
The investigation is performed within the density functional theory dft.
Density functional theory based modelling of hybrid zinc oxide thin films.
The project is developing a new application using density functional theory.
Conventional band theory or density functional theory can not describe these systems adequately.
See also
These elements are computed in an aluminum crystal using density functional theory.
Calculations the vibrational modes using density functional theory will be used in interpretation of results.
Those quantities are particularly important in the context of density functional theory.
Density functional theory was employed to describe all different effects observed in a unified theoretical framework.
Additional confirmation was obtained by spectroscopic measurement and density functional theory calculations.
It uses a density functional theory code that predicts the physical properties of a collection of atoms.
This version of ReaxFF is based on highly accurate and benchmarking density functional studies.
Description of complex systems by Density functional theory is treated in this thesis.
The result is a combination of classical mechanics and quantum methods like density functional theory.
This hybrid method included a combination of density functional calculations and Monte Carlo simulations.
Some of the experimental conclusions have also been corroborated theoretically using density functional theory.
Dielectric preconditioner in density functional theory self-consistent field calculations.
The method did provide the basis for what is now known as density functional theory.
In practice, the density functional is known exactly except for two terms.
A mechanism for the reaction has been suggested based on density functional theory calculations.
Density functional methods and semi-empirical methods are variants on the major theme.
Theoretical calculations can be obtained from quantum hydrodynamics and density functional theory DFT.
Density functional theory studies of carbon dioxide reduction on nitrogen-doped carbon nanotube.
The adsorption geometry has been studied using tensor LEED and Density Functional Theory calculations.
The use of time-dependent density functional theory was a key approach to the investigations.
In this work, we adopt a quantum mechanical approach based on the periodic density functional t.
This study is based on the density functional theory, using the siesta computational code.
Hydrogen evolution reaction on a nitrogen doped carbon nanotube: a density functional theory study.
Because the density functional theory leads to non-linear equations the calculations must be done iteratively.
Based on dispersion-corrected density functional theory.
MD combined with density functional theory leads to the Car-Parrinello method.
Second, the limitations of the precision of density functional theory are explored.
Density functional theory ( DFT ) was originally designed to describe metallic solid state systems.
Which is the other notable building block of orbital-free density functional theory.
The first principle-based design is crucial in density functional theory - a method that revolutionised computational chemistry.
There are several approximate solutions to this equation, including the density functional theory dft.
Kohn-Sham Density functional theory has been tremendously successful in chemistry and physics.
The ground-state properties of antimony clusters are investigated in the framework of density functional theory.
Self-consistent implementation of the van der Waals density functional into the FHI-aims electronic structure code.
Simulations of clusters containing water, pyridine, ammonia and a proton were performed using density functional theory.
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