Linked Questions

33 votes
6 answers
4k views

What are the types of DFT?

Similar to: What are the types of charge analysis?, What are the types of bond orders?, and What are some recent developments in density functional theory?, I would like to ask: What are the different ...
Nike Dattani - No Free Time's user avatar
21 votes
4 answers
2k views

What are the types of bond orders?

I am studying the interaction of a metal with a nanostructure. As we can not trust graphical software about the bond formation, I decided to analyze them using the software Multiwfn. It happens that ...
Camps's user avatar
  • 23.6k
41 votes
1 answer
2k views

Was Walter Kohn wrong about this?

In Kohn's Nobel Lecture, he claimed that: "In general the many-electron wave function $\Psi(\mathbf{r}_1,\ldots,\mathbf{r}_N)$ for a system of $N$ electrons is not a legitimate scientific concept,...
ProfM's user avatar
  • 11.1k
14 votes
3 answers
591 views

What are the types of Quantum Monte Carlo?

Similar to: What are the types of SCF? What are the types of MCSCF? What are the types of ab initio Molecular Dynamics? What are the types of pseudopotentials? What are the types of DFT? What are the ...
Nike Dattani - No Free Time's user avatar
19 votes
3 answers
423 views

What are the types of MCSCF?

Similar to: What are the types of SCF? What are the types of Quantum Monte Carlo? What are the types of ab initio Molecular Dynamics? What are the types of pseudopotentials? What are the types of DFT?...
Nike Dattani - No Free Time's user avatar
10 votes
2 answers
1k views

How to perform charge analysis for a molecule

I am doing dehydrogenation of a molecule (say $\ce{C12H12}$) and I want to do charge analysis for dehydrogenated system ($\ce{C6H6}$). How I can proceed? I can use Quantum ESPRESSO and Gaussian ...
astha's user avatar
  • 1,673
5 votes
2 answers
659 views

ORCA: Dipole moment of LiH from SP calculation

I calculate LiH with ORCA ...
Sergio's user avatar
  • 357
17 votes
1 answer
159 views

Best partial atomic charges estimate for crystal field purposes?

The estimates for partial atomic charges start with the very simple Mulliken analysis, which we all study in class, but which is known to be very limited. Beyond this, there is a range of ...
agaitaarino's user avatar
  • 1,501
8 votes
2 answers
226 views

How can I do a charge transfer study in bulk crystalline materials?

Let's say a supercell has 100 atoms, and we want to see how charge is transferred from/to an atom to/from its nearest neighbours. I am more interested in knowing how to do this with density functional ...
Hitanshu Sachania's user avatar
7 votes
1 answer
468 views

Incosistent charges and magnetic moments between SCF and PDOS calculations in Quantum Espresso

I have a system of 5 layers of an element + 1 layer of another one, I want the relaxed position of the last layer, and once I have it, proceed to calculate the pdos. I am performing simulations in the ...
UriAceves's user avatar
11 votes
1 answer
192 views

What are the types of DMRG?

The following questions have worked out very well 😊 : What are the types of Quantum Monte Carlo? What are the types of SCF? What are the types of MCSCF? What are the types of ab initio Molecular ...
Nike Dattani - No Free Time's user avatar
5 votes
1 answer
139 views

How may I analyze the oxidation state of any atom by analyzing the DOS plot?

I was doing DFT calculations using VASP of some transition metal compounds and plotted the density of states (DOS) along with the projected density of states (PDOS). I am wondering how can someone ...
Kratos1611's user avatar
6 votes
1 answer
195 views

Interpreting Critic2 charge analysis in metallic systems

I'm using Critic2 software to perform post-processing of the charge density of metallic alloys. With the charge density obtained from the Self-Consistent-Field calculation (for that I'm using Quantum ...
Anibal Bezerra's user avatar
11 votes
0 answers
117 views

Should augmented basis be used for Hirshfeld charges? [closed]

I'm calculating condensed Fukui functions to explain the reactivity of my molecules. The manual for Multiwfn suggests using atomic dipole moment corrected Hirshfeld charges for it. However I get ...
Roman's user avatar
  • 2,373
8 votes
0 answers
141 views

Can we calculate bond enthalpies for each bond in a supercell of a disordered AB crystal using DFT? [closed]

Apart from using Bader charge analysis or energy of formation estimation, I wonder if there is a way to compute the bond energy of constituent bonds in a crystal using density functional theory. Let's ...
Hitanshu Sachania's user avatar

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