It can be shown that the energy of a given multi-electron quantum state can be expressed as a sum of a term depending only on the external potential and another which is a universal functional of the electron density. Density functional theory is the development and use of these universal ...
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93 views
How does density functional theory scale with system size?
Theoretically, how does the time to do a density functional theory (DFT) calculation scale with the number of electrons? I'm interested in "typical" DFT implementations such as VASP, ABINIT, etc., not ...
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233 views
Implementing simple atom model using density functional theory (DFT)
I am trying to write computer code which will find the energy and density function for a atom with Z protons and N electrons. I am working in 1D for simplicity and would like to make the overall code ...
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89 views
What is the difference between ECPs and ADF frozen cores?
As the title suggests, what are the differences between the frozen core approximation as implemented by Amsterdam Density Functional and effective core potentials (ECPs)?
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508 views
Limitations of Density Functional Theory as a computational method?
This question arises from the need I have to prepare a lesson on the limitations of Density Functional Theory as a computational approach. I would like to know not only the limitations, but also ...
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145 views
Discretization of Classical Density Functional Theory (CDFT) problems
I formulate questions about ion densities in biological and materials problems using Classical Density Functional Theory, as in this paper which is also on the arXiv. The discretization in that paper ...
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2answers
224 views
Pauli repulsion contribution in electronic structure computations
I am looking for a method to estimate the contribution from Pauli repulsion to the interaction energy of a molecular dimer in an electronic structure computation (e.g. with Density Functional Theory). ...
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How is B3LYP implemented in Gaussin 0*, GAMESS-US, Molpro, … etc?
Specifically I want to extend work involving B3LYP started with Gaussian 03 but continued with GAMESS-US. The energies provided by the default B3LYP methods are not the same. There is a discussion ...
