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Diffstat (limited to 'science/qmcpack/pkg-descr')
| -rw-r--r-- | science/qmcpack/pkg-descr | 13 |
1 files changed, 13 insertions, 0 deletions
diff --git a/science/qmcpack/pkg-descr b/science/qmcpack/pkg-descr new file mode 100644 index 000000000000..a1dff3c612b0 --- /dev/null +++ b/science/qmcpack/pkg-descr @@ -0,0 +1,13 @@ +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/ |