Ann E Mattsson et al 2005 Modelling Simul. Mater. Sci. Eng. 13 R1 doi:10.1088/0965-0393/13/1/R01
Designing meaningful density functional theory calculations in materials science—a primer
REVIEW ARTICLEAnn E Mattsson1, Peter A Schultz1, Michael P Desjarlais2, Thomas R Mattsson2 and Kevin Leung3
Show affiliationsTOPICAL REVIEW
Density functional theory (DFT) methods for calculating the quantum mechanical ground states of condensed matter systems are now a common and significant component of materials research. The growing importance of DFT reflects the development of sufficiently accurate functionals, efficient algorithms and continuing improvements in computing capabilities. As the materials problems to which DFT is applied have become large and complex, so have the sets of calculations necessary for investigating a given problem. Highly versatile, powerful codes exist to serve the practitioner, but designing useful simulations is a complicated task, involving intricate manipulation of many variables, with many pitfalls for the unwary and the inexperienced. We discuss several of the most important issues that go into designing a meaningful DFT calculation. We emphasize the necessity of investigating these issues and reporting the critical details.
- PACS
-
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
- Subjects
- Dates
-
Issue 1 (January 2005)
Received 9 July 2004, in final form 8 October 2004
Published 18 November 2004
-
Designing meaningful density functional theory calculations in materials science—a primer
Ann E Mattsson et al 2005 Modelling Simul. Mater. Sci. Eng. 13 R1
-
Microstructural effects on the flow law of power-law fluids through fibrous media
Z Idris et al 2004 Modelling Simul. Mater. Sci. Eng. 12 995
-
A geometrical description of particle distributions in materials
J B Parse and J A Wert 1993 Modelling Simul. Mater. Sci. Eng. 1 275
-
Piezoelectric properties of lead-free submicron-structured (Bi0.5Na0.5)0.94Ba0.06TiO3 ceramics from nanopowders
Lorena Pardo et al 2010 Smart Mater. Struct. 19 115007
-
Getting a grip on spider attachment: an AFM approach to microstructure adhesion in arthropods
Antonia B Kesel et al 2004 Smart Mater. Struct. 13 512
-
Temporal characteristics and dynamics of gain-switched Cr:YAG lasers
Iain T McKinnie and Matthew J Davis 1997 Pure Appl. Opt. 6 759
-
Study of the plasma pre-sheath in magnetron discharges dominated by Bohm diffusion of electrons
J W Bradley 1998 Plasma Sources Sci. Technol. 7 572
-
The electron-energy distribution function in a shielded argon radiofrequency inductive discharge
V A Godyak et al 1995 Plasma Sources Sci. Technol. 4 332
-
Microwave-excited atmospheric-pressure microplasmas based on a coaxial transmission line resonator
J Choi et al 2009 Plasma Sources Sci. Technol. 18 025029
-
Two-dimensional ion velocity distribution functions in inductively coupled argon plasma
David C Zimmerman et al 2005 Plasma Sources Sci. Technol. 14 581
Users also read
What's this?-
Nucleation of elementary
and 
twinning dislocations at a twin boundary in hexagonal close-packed crystals
- Microstructure-based characterization of permeability using a random walk model
- Atomic structures of symmetric tilt grain boundaries in hexagonal close packed (hcp) crystals
Related review articles
What's this?- First-principle calculations of the Berry curvature of Bloch states for charge and spin transport of electrons
-
methods in electronic structure calculations
- Calculation of dispersion energies