✦ LIBER ✦

Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters

✍ Scribed by Gillan, M. J.; Manby, F. R.; Towler, M. D.; Alfè, D.

Book ID: 126538966
Publisher: American Institute of Physics
Year: 2012
Tongue: English
Weight: 618 KB
Volume: 136
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.4730035

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Quantum Monte Carlo, density functional

Quantum Monte Carlo, density functional theory, and pair potential studies of solid neon

✍ Drummond, N. D.; Needs, R. J. 📂 Article 📅 2006 🏛 The American Physical Society 🌐 English ⚖ 931 KB

On the accuracy of density functional th

On the accuracy of density functional theory for iron—sulfur clusters

✍ Robert K. Szilagyi; Mark A. Winslow 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 880 KB

## Abstract A simple, yet powerful wave function manipulation method was introduced utilizing a generalized ionic fragment approach that allows for systematic mapping of the wave function space for multispin systems with antiferromagnetic coupling. The use of this method was demonstrated for develo

High-Pressure Phases of Calcium: Density

High-Pressure Phases of Calcium: Density-Functional Theory and Diffusion Quantum Monte Carlo Approach

✍ Teweldeberhan, A. M.; Dubois, J. L.; Bonev, S. A. 📂 Article 📅 2010 🏛 The American Physical Society 🌐 English ⚖ 263 KB

Role of exchange in density-functional t

Role of exchange in density-functional theory for weakly interacting systems: Quantum Monte Carlo analysis of electron density and interaction energy

✍ Kanai, Yosuke; Grossman, Jeffrey C. 📂 Article 📅 2009 🏛 The American Physical Society 🌐 English ⚖ 267 KB

On the accuracy of density-functional th

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions

✍ Santra, Biswajit; Michaelides, Angelos; Fuchs, Martin; Tkatchenko, Alexandre; Fi 📂 Article 📅 2008 🏛 American Institute of Physics 🌐 English ⚖ 596 KB

Towards an assessment of the accuracy of

Towards an assessment of the accuracy of density functional theory for first principles simulations of water

✍ Grossman, Jeffrey C.; Schwegler, Eric; Draeger, Erik W.; Gygi, François; Galli, 📂 Article 📅 2004 🏛 American Institute of Physics 🌐 English ⚖ 571 KB