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Diffstat (limited to 'science/qwalk/pkg-descr')
| -rw-r--r-- | science/qwalk/pkg-descr | 16 |
1 files changed, 12 insertions, 4 deletions
diff --git a/science/qwalk/pkg-descr b/science/qwalk/pkg-descr index f0e473e2929f..d3ad2e3f8fb3 100644 --- a/science/qwalk/pkg-descr +++ b/science/qwalk/pkg-descr @@ -1,4 +1,12 @@ -QWalk is a program developed to perform high accuracy quantum Monte Carlo -calculations of electronic structure in molecules and solids. It is specifically -designed as a research vehicle for new algorithms and method developments, as -well as being able to scale up to large system sizes. +QWalk is a high-accuracy quantum Monte Carlo (QMC) program designed for +electronic structure calculations in molecules and solids. It serves as a +research vehicle for developing new algorithms and methods, capable of +scaling up to large system sizes and finding very accurate solutions to +the stationary Schrodinger equation for atoms, molecules, solids, and +various model systems. + +Its primary application lies in computational condensed-matter physics +and chemistry, particularly for studying correlated electron systems and +determining both ground-state and excited-state properties of quantum +systems. QWalk provides a robust platform for advanced research in +quantum chemistry and materials science. |