mirror of
https://git.FreeBSD.org/ports.git
synced 2024-12-22 04:17:44 +00:00
14 lines
737 B
Plaintext
14 lines
737 B
Plaintext
QMCPACK is an open-source, high-performance electronic structure code that
|
|
implements numerous Quantum Monte Carlo algorithms. Its main applications are
|
|
electronic structure calculations of molecular, periodic 2D and periodic 3D
|
|
solid-state systems. Variational Monte Carlo (VMC), diffusion Monte Carlo (DMC)
|
|
and a number of other advanced QMC algorithms are implemented.
|
|
|
|
By directly solving the Schrodinger equation, QMC methods offer greater accuracy
|
|
than methods such as density functional theory, but at a trade-off of much
|
|
greater computational expense. Distinct from many other correlated many-body
|
|
methods, QMC methods are readily applicable to both bulk (periodic) and isolated
|
|
molecular systems.
|
|
|
|
WWW: https://www.qmcpack.org/
|