Linked Questions

4 votes
1 answer
60 views

What are the types of solvation models?

Similar to: What are the types of DFT?, 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 ...
Another.Chemist's user avatar
11 votes
0 answers
151 views

How to define a chemical bond computationally? [closed]

I'm working with an amorphous system. With oxygen, my system has both covalent and ionic bond forming cations. I utilise the Wannier centre approach to define a covalent bond, and my theory is that if ...
Raghvender's user avatar
3 votes
1 answer
293 views

Can corundum be considered a covalent network?

I know that I learned in Chemistry class that a bond is defined to be ionic if the electronegativity difference between the atoms is more then 1.7, half the electronegativity difference between the ...
Timothy's user avatar
  • 479
11 votes
1 answer
190 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 ...
I have no free time anymore's user avatar
13 votes
3 answers
574 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 ...
I have no free time anymore's user avatar
19 votes
3 answers
409 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?...
I have no free time anymore's user avatar
14 votes
3 answers
356 views

Bond Order: When and how is it used today?

We all learned about single vs double vs triple bonds in high school chemistry and biology. We learned that unsaturated fats have double bonds whereas saturated fats have only single bonds, which ...
I have no free time anymore's user avatar
32 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 ...
I have no free time anymore's user avatar
45 votes
10 answers
9k views

What are the types of charge analysis?

I am evaluating the atomic charge of a system using inter-atomic potentials and comparing with using DFT. I know about the following types of partial charge: Mulliken, Bader, Qeq. I wonder what are ...
DGKang's user avatar
  • 890
40 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
  • 11k