𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Massively parallel individually selecting configuration interaction

✍ Scribed by P. Stampfuß; K. Hamacher; W. Wenzel


Book ID
114140993
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
184 KB
Volume
506
Category
Article
ISSN
0166-1280

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


A massively parallel multireference conf
✍ Dachsel, Holger; Lischka, Hans; Shepard, Ron; Nieplocha, Jaroslaw; Harrison, Rob 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 283 KB 👁 1 views

A massively parallel version of the configuration interaction CI section of the Ž . COLUMBUS multireference singles and doubles CI MRCISD program system is described. In an extension of our previous parallelization work, which was Ž . based on message passing, the global array GA toolkit has now bee

The parallel implementation of configura
✍ Stampfuss, P.; Wenzel, W.; Keiter, H. 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 266 KB 👁 1 views

We report on a scalable implementation of the configurationselecting multireference configuration interaction method for massively parallel architectures with distributed memory. Based on a residue driven evaluation of the matrix elements, this approach allows the routine treatment of Hilbert spaces

Full configuration interaction algorithm
✍ Rossi, Elda; Bendazzoli, Gian Luigi; Evangelisti, Stefano 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 984 KB

A parallel full configuration interaction FCI code, implemented on a distributed memory MPP computer, has been modified in order to use a direct algorithm to compute the lists of mono-and biexcitations each time they are needed. We were able to perform FCI calculations on the ground state of the ace

Parallel internally contracted multirefe
✍ Dobbyn, Abigail J.; Knowles, Peter J.; Harrison, Robert J. 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 200 KB

A parallel implementation of the internally contracted IC Ž . multireference configuration MRCI module of the MOLPRO quantum Ž . chemistry program is described. The global array GA toolkit has been used in order to map an existing disk-paging small-memory algorithm onto a massively parallel supercom