mirror of
https://git.FreeBSD.org/ports.git
synced 2024-10-20 20:09:11 +00:00
13 lines
467 B
Plaintext
13 lines
467 B
Plaintext
A molecular dynamics package based around self-consistent-charge density
|
|
functional tight binding theory.
|
|
|
|
Features:
|
|
* Forces computed at the SCC-DFTB level.
|
|
* Provides forces and the potential component of the total energy.
|
|
* Integrates the electronic degrees of freedom (XL) (provides charges).
|
|
* Solves the electronic structure of the system.
|
|
* Several solvers such as SP2, Truncated SP2, Chebyshev polynomial
|
|
expansion, etc.
|
|
|
|
WWW: https://github.com/lanl/LATTE
|