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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Why does GW-DFT give higher bandgaps in semiconductors

Usually the GW Density Functional Theory (DFT) gives larger band gaps in semiconductors compared to the LDA and GGA methods. This seems to be related to the screened potential in GW, but it is not ...
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33 views

What exactly is a one particle density?

In Density Functional Theory (DFT) we derive the Grand Potential as a functional of a so-called one particle density (OPD). I have trouble imagining what exactly that is. Could someone help me with ...
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108 views

Understanding electronic band structure diagrams

Currently I'm trying to understand electronic band structures such as depicted below: And following questions were arisen. Why are there multiple lines in valence side and conduction side? Where ...
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13 views

Ionic relaxations in DFT

I have just started learning DFT for a research project and I have a question about allowing ionic/geometric relaxations. My understanding of the Kohn-Sham equation is that the self-consistency loop ...
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27 views

What is the difference between finite displacement and linear response for calculating vibrational properties?

I see these concepts appearing in the context of calculating phonons and other vibrational properties, but I can't find a concrete explanation of the differences between linear response (DFPT) and the ...
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82 views

why is DFT(Density Functional Theory) weak in evaluating semiconductor and insulator bandgaps?

we say that the DFT (Density Functional Theory) is to obtain the ground state properties of a quantum system and then we say: so, we can not use it to obtain the semiconductors and insulators band ...
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61 views

At what densities the many-body approaches are valid?

Suppose we have a n-particle interacting system with a potential $V=a/(r1-r2)$, it is a pseudo-coulomb potential: you can choose it fermion or boson. Then, at what densities the many-body approaches ...
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45 views

First principle band structure calculation

In many literature, we see plots of the energy band structure from DFT simulation. How these eigen-energies are obtained as function of k within the DFT framework? Are they the physical quasiparticle ...
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109 views

Is density functional theory a mean-field theory?

Is density functional theory exact or just a mean-field theory?
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38 views

Phase separation - density functional theory

I would like to get the equilibrium density profile $\rho(x)$ of a non ideal gas that has phase separated. I start by defining a simple free energy density. The total free energy $F[\rho]$ is a ...
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53 views

Density functional theory and partial charge transfer

When density functional theory is used to simulate a molecule adsorbed on a surface, it turns out that due to their interaction, a fraction of an electron is transferred from the surface to the ...
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124 views

Interpretation of Orbital Magnetic Moment

The wavefunctions for atomic orbitals have always been described to me one of two ways: As a "smeared out" electron standing wave with integer number circumference of de Broglie wavelengths As a ...
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146 views

DFT Calculations, Atomic Ionization Potentials — Which Exchange-Correlation Functional to Use, to Preserve Koopmans' Theorem?

I have a program which can perform density-functional calculations for atoms, given a density functional. Of course the simplest form of exchange potential to use is one relevant for a uniform ...
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100 views

Kohn-Sham equations from variational principle

I'm trying to understand how the Kohn-Sham equations arise from the variational principle, failing. I think my problem is the inability to apply the variational principle. Or, I lack some crucial ...
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170 views

How to calculate excluded volume in Onsager's hard-rod model?

Can somebody please provide a derivation of how to calculate excluded volume of two rods with angle of intersection being $\gamma$. rods are cylinders, capped with semi-spheres. Onsager theory of hard ...
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27 views

Couting the occupied states in band structure

I work with several dft codes and I have produced the band structures of some doped semiconductors with their plots. The problem I have is that I do not know how I can analyze the band structure and ...
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14 views

Aluminum magnetic moment in ZnO

I have made a density functional theory on calculation zno 2x2x2 super cell and I have substituted one of the Zn atoms with Aluminum and did spin polarized calculation. I expected that the unpaired ...
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34 views

Computer coding of Perdew Burke and Ernzerho (PBE) method

I have been assigned the task to write a computer code to implement the Perdew Burke and Ernzerhof (PBE) method. Does anyone know a good reference which can make the coding of this method easier?
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162 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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214 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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261 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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1k 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 ...
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426 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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321 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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160 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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106 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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711 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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748 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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696 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 ...