exercises:common:chg
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revision | ||
exercises:common:chg [2022/10/18 14:57] – jglan | exercises:common:chg [2023/12/04 13:49] (current) – fnunes | ||
---|---|---|---|
Line 1: | Line 1: | ||
**Charge density difference analysis** takes the difference between charge densities of the system of interest and a reference one and plots charge redistribution due to chemical bonds. | **Charge density difference analysis** takes the difference between charge densities of the system of interest and a reference one and plots charge redistribution due to chemical bonds. | ||
- | $\Delta \rho = \rho(A-B) - \rho(A) - \rho(B)$ | + | $\Delta \rho = \rho_{AB} - \rho_{A} - \rho_{B}$ |
+ | |||
+ | where $\rho_{AB}$ is the total charge | ||
+ | |||
+ | It requires three single-point calculations of system AB, A, and B to print the [[https:// | ||
+ | |||
+ | One can use [[https:// | ||
+ | |||
+ | < | ||
+ | cubecruncher.x -i AB.cube | ||
+ | cubecruncher.x -i AB_A.cube -subtract B.cube -o chg_dif.cube | ||
+ | </ | ||
+ | |||
+ | This type of analysis is also useful in the case of time-dependent calculations. In this case, the difference would be taken over time, with respect to some reference snapshot (e.g. ground state). | ||
+ | |||
+ | $\Delta \rho (t-t_0) = \rho(t) - \rho(t_0)$, | ||
+ | |||
+ | where $\rho(t)$ is the electron density at time $t$, and $\rho(t_0)$ is the reference electron density. | ||
+ | |||
+ | < | ||
+ | cubecruncher.x -i elec_dens_t.cube -subtract elec_dens_t0.cube -o diff_t-t0.cube | ||
+ | </ |
exercises/common/chg.1666105056.txt.gz · Last modified: 2022/10/18 14:57 by jglan