Search Results
| Search type | Search syntax |
|---|---|
| Tags | [tag] |
| Exact | "words here" |
| Author |
user:1234 user:me (yours) |
| Score |
score:3 (3+) score:0 (none) |
| Answers |
answers:3 (3+) answers:0 (none) isaccepted:yes hasaccepted:no inquestion:1234 |
| Views | views:250 |
| Code | code:"if (foo != bar)" |
| Sections |
title:apples body:"apples oranges" |
| URL | url:"*.example.com" |
| Saves | in:saves |
| Status |
closed:yes duplicate:no migrated:no wiki:no |
| Types |
is:question is:answer |
| Exclude |
-[tag] -apples |
| For more details on advanced search visit our help page | |
Results tagged with density-functional-theory
Search options not deleted
user 13217
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 of that electron density. (from Physics.SE)
5
votes
Reference states for molecular orbital energies in DFT calculations
In molecular electronic structure, electronic/orbital energies are measured with respect to an energy zero of an isolated electron in free space.
Hence a lower LUMO energy does correspond to an orbit …
- 1,939
1
vote
Estimating stability and mean life of anomalous tautomers
TLDR: With a quantum/semi-classical transition state theory.
I order to determine the lifetime of the tautomer, you need to know the rate constant for the decay from the tautomer to the conventional d …
- 1,939
7
votes
1
answer
2k
views
Oscillator Strength and Absorption Intensity in TDDFT
When I run a linear-response time-dependent DFT calculation in my favourite electronic structure program, for each excitation I'm given an oscillator strength, $f_i$, and transition dipole moment $$\b …
- 1,939