Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F12%3A00377163" target="_blank" >RIV/61388955:_____/12:00377163 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/ct200809m" target="_blank" >http://dx.doi.org/10.1021/ct200809m</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/ct200809m" target="_blank" >10.1021/ct200809m</a>

Result language
angličtina
Original language name
Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism
Original language description
A novel algorithm for implementing a general type of multireference coupled-cluster (MRCC) theory based on the Jeziorski-Monkhorst exponential ansatz [Jeziorski, B.; Monkhorst, H. J. Phys. Rev. A 1981, 24, 1668] is introduced. The proposed algorithm utilizes processor groups to calculate the equations for the MRCC amplitudes. In the basic formulation, each processor group constructs the equations related to a specific subset of references. By flexible choice of processor groups and subset of reference-specific sufficiency conditions designated to a given group, one can ensure optimum utilization of available computing resources. The performance of this algorithm is illustrated on the examples of the Brillouin-Wigner and Mukherjee MRCC methods with singles and doubles (BW-MRCCSD and Mk-MRCCSD). A significant improvement in scalability and in reduction of time to solution is reported with respect to recently reported parallel implementation of the BW-MRCCSD formalism [Brabec, J.; van Dam
Czech name
—
Czech description
—

Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
—

Project
<a href="/en/project/GAP208%2F11%2F2222" target="_blank" >GAP208/11/2222: Explicitly correlated multireference coupled cluster methods</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)