𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Quantum Monte Carlo for the Electronic Structure of Combustion Systems

✍ Scribed by William A. Lester Jr.; Jeffrey C. Grossman

Publisher
John Wiley and Sons
Year
2003
Weight
51 KB
Volume
34
Category
Article
ISSN
0931-7597

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

A sparse algorithm for the evaluation of
A sparse algorithm for the evaluation of the local energy in quantum Monte Carlo
✍ Alán Aspuru-Guzik; Romelia Salomón-Ferrer; Brian Austin; William A. Lester Jr. 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 164 KB

## Abstract A new algorithm is presented for the sparse representation and evaluation of Slater determinants in the quantum Monte Carlo (QMC) method. The approach, combined with the use of localized orbitals in a Slater‐type orbital basis set, significantly extends the size molecule that can be tre

Manager–worker-based model for the paral
Manager–worker-based model for the parallelization of quantum Monte Carlo on heterogeneous and homogeneous networks
✍ Michael T. Feldmann; Julian C. Cummings; David R. Kent IV; Richard P. Muller; Wi 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 143 KB

## Abstract A manager–worker‐based parallelization algorithm for Quantum Monte Carlo (QMC‐MW) is presented and compared with the pure iterative parallelization algorithm, which is in common use. The new manager–worker algorithm performs automatic load balancing, allowing it to perform near the theo

Correlation between the electronic struc
Correlation between the electronic structure of cyclic oxides and their ability for undergoing anionic polymerization. Quantum chemical investigation
✍ N. M. Geller; Yu. Ye. Eizner; V. A. Kropachev 📂 Article 📅 1985 🏛 John Wiley and Sons 🌐 English ⚖ 277 KB 👁 2 views

I t is shown that cyclic oxides can be anionically polymerized if the lowest vacant molecular orbital (LVMO) of a C, atom contains a region which can effectively overlap by the electronic cloud of the anionic active centre. This means that LVMO must be a-symmetrical and a t least one of the C, atoms