11 lines
660 B
Plaintext
11 lines
660 B
Plaintext
SIESTA is both a method and its computer program implementation, to perform
|
|
efficient electronic structure calculations and ab initio molecular dynamics
|
|
simulations of molecules and solids. SIESTA's efficiency stems from the use of
|
|
strictly localized basis sets and from the implementation of linear-scaling
|
|
algorithms which can be applied to suitable systems. A very important feature
|
|
of the code is that its accuracy and cost can be tuned in a wide range, from
|
|
quick exploratory calculations to highly accurate simulations matching the
|
|
quality of other approaches, such as plane-wave and all-electron methods.
|
|
|
|
WWW: https://departments.icmab.es/leem/siesta/
|