Density functional theory (DFT) is a quantum mechanical model used to estimate the electronic structure of molecules and condensed matter. In broad terms, DFT works by treating all the electrons in the system as a single electron density, and computing physical quantities of interest as functionals ...

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584 views

What is the current state of research into $v$-representability?

In their proof, Hohenberg and Kohn (Phys Rev 136 (1964) B864) established that the ground state density, $\rho_\text{gs}$, uniquely determines the Hamiltonian. This had the effect of establishing an ...
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617 views

B3LYP vs PBE functionals for conjugated organic systems

Two of the most popular (exchange and correlation) functionals for density functional theory are B3LYP and PBE. Out of the people I've worked with / learned from, mostly the computational chemists ...
3
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1answer
151 views

How does a unique electron probability distribution correspond to one wavefunction?

I'm reading the Wikipedia article on DFT, and it says that there is a one-to-one correspondence between the ground state particle density $$n_0(\vec{r}) = N \int \text{d}^3 r_2 \int \text{d}^3 r_3 ...
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538 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 an atom with $Z$ protons and $N$ electrons. I am working in 1D for simplicity and would like to make the overall ...
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537 views

Coulomb potential energy functional derivative

I'm having problem understanding how to compute a functional derivative when it's involved more than one integral, such as the coulomb potential energy functional: $$ J[\rho] = \frac 12\int ...
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1answer
124 views

Antisymmetric functions as Slater determinants

Can any antisymmetric function, i.e., a function of $N$ spatial-plus-spin variables $\{x_i\ | \ i= 1, \ldots, N\}$ satisfying $$ \psi(x_1,\ldots, x_i, \ldots, x_j, \ldots, x_N) = -\psi(x_1,\ldots, ...
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1answer
94 views

DFT breakdown for effects that depend on phase?

Given the Hohenberg-Kohn theorem, a given ground-state density uniquely defines all ground state properties, because in principle the external potential $V_{ext}$ can be understood as a functional of ...
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1answer
208 views

DFT for bandstructure

Density Functional Theory (DFT) is not appropriate in predicting the band gap of the materials. However, which functional gives close value to the experimentally observed band gap of semiconductors? ...
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1answer
243 views

Constrained-search formulation of DFT: by Levy or by Levy-Lieb

I'm a bit puzzled about how to give the right references for the constrained-search formulation of DFT. Till now, I only heard it being called "Levy constrained-search" but came about some papers and ...
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1answer
143 views

Dyson Schwinger equation

given the Dyson equations $ \frac{\delta S}{\delta \phi(x)}\left[-i \frac{\delta}{\delta J}\right]Z[J]+J(x)Z[J]=0 $ is true that they are a solution or differential representation of the Generating ...
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101 views

Dopant Charge Transfer and Fermi Level shift

When a system has a dopant, how much does the Fermi level shift? For example, say a finite concentration of substitutional dopants replace some bulk atoms, and each has one extra electron. Ignore any ...
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How to model a nonperiodic supercell as a periodic one?

Some researchers use Hydrogen atom termination, to model a non periodic finite sized 2D and 1D structures as periodic one. How far this approach is useful in predicting the properties of periodic ...