banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Efficient first-principles electronic dynamics
Rent this article for


Image of FIG. 1.
FIG. 1.

Computational scaling with respect to stepsize: (a) relative size of the dynamical active space compared to the size of full density; (b) relative computational cost of dynamically active space compared to that of full Fock build; and (c) total computational cost for integrating the MMUT-TDDFT electronic dynamics for 50 a.u. (∼1.2 fs).

Image of FIG. 2.
FIG. 2.

Phenylpolyene-based model chromophore structure. Here, n is the number of CH = CH bond pairs in the conjugated carbon bridge.

Image of FIG. 3.
FIG. 3.

Computational cost of constructing the Kohn-Sham matrix K at the B3LYP/6–31G(d) level of theory in each time step for the real time electronic dynamics of a conjugated chromophore. The solid line indicates the time cost for active space formation with five saved densities. The dashed line shows the cost for formation of K without the dynamically active space algorithm. In both methods tested here, linear scaling two-electron integral algorithms are used. A constant time step of 0.05 a.u. is used.

Image of FIG. 4.
FIG. 4.

Total computational cost of electronic dynamics of a series of chromophore structures. ●, active space with three saved densities; ▼, active space with five saved densities; and ▲, active space with seven saved densities. The total energy is conserved within 0.5 kcal/mol in all cases. A constant time step of 0.05 a.u. is used for all simulations using a fixed step size.


Generic image for table
Table I.

Comparison of average computational cost in each time step for direct formation and active space formation of Kohn-Sham matrix for a set of chromophore structures with increasing length. A constant time step of 0.05 a.u. is used.


Article metrics loading...


Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Efficient first-principles electronic dynamics