Computational Nanoscience with NWChem

Journal Article · Mon Jun 01 00:00:00 EDT 2009 · Journal of Computational and Theoretical Nanoscience, 6(6 SP ISS):1297-1304

DOI:https://doi.org/10.1166/jctn.2009.1178· OSTI ID:958482

Windus, Theresa L; Bylaska, Eric J; Tsemekhman, Kiril L; Andzelm, Jan; Govind, Niranjan

The NWChem software as been used to examine many nanoscale systems and their properties over the years. In this paper, an overiew of the general capabilities of NWChem is given as well as more specific details on the planewave and Gaussian based density functional codes usually used for nanoscale investigations. Examples are given of the scientific literature using NWChem, as well as two case studies: 1) Band gaps in oxides using exact-exchange based exchange-correlation functionals with the planewave DFT module, 2) Optical properties of chromophores using the Gaussian based DFT module.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 958482
• Report Number(s): PNNL-SA-62823; 2573b; KP1704020
• Journal Information: Journal of Computational and Theoretical Nanoscience, 6(6 SP ISS):1297-1304, Journal Name: Journal of Computational and Theoretical Nanoscience, 6(6 SP ISS):1297-1304 Journal Issue: 6 Vol. 6; ISSN 1546-1955
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
97 MATHEMATICS AND COMPUTING
DENSITY FUNCTIONAL METHOD
ENERGY GAP
Environmental Molecular Sciences Laboratory
N CODES
NANOSTRUCTURES
NWChem
OPTICAL PROPERTIES
OXIDES
computational
nanoscience
software