Effective model hierarchies for dynamic and static classical density functional theories
Creators
- 1. Department of Applied Physics, Aalto University School of Science and Technology, PO Box 11100, FI-00076 Aalto (Finland)
- 2. Department of Materials Science and Engineering, McMaster University, 1280 Main Street West, Hamilton, ON, L8S-4L7 (Canada)
- 3. Department of Physics, Graduate School of Science, Chiba University, 1-33 Yayoi-cho, Inage-ku, Chiba 263-8522 (Japan)
Description
The origin and methodology of deriving effective model hierarchies are presented with applications to solidification of crystalline solids. In particular, it is discussed how the form of the equations of motion and the effective parameters on larger scales can be obtained from the more microscopic models. It will be shown that tying together the dynamic structure of the projection operator formalism with static classical density functional theories can lead to incomplete (mass) transport properties even though the linearized hydrodynamics on large scales is correctly reproduced. To facilitate a more natural way of binding together the dynamics of the macrovariables and classical density functional theory, a dynamic generalization of density functional theory based on the nonequilibrium generating functional is suggested.
Availability note (English)
Available from http://dx.doi.org/10.1088/0953-8984/22/36/364111Additional details
Identifiers
- DOI
- 10.1088/0953-8984/22/36/364111;
- PII
- S0953-8984(10)56966-2;
Publishing Information
- Journal Title
- Journal of Physics. Condensed Matter
- Journal Volume
- 22
- Journal Issue
- 36
- Journal Page Range
- [14 p.]
- ISSN
- 0953-8984
- CODEN
- JCOMEL
INIS
- Country of Publication
- United Kingdom
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 42027845
- Subject category
- S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
- Descriptors DEI
- DENSITY FUNCTIONAL METHOD; EQUATIONS OF MOTION; HYDRODYNAMICS; MASS; PROJECTION OPERATORS; SIMULATION; SOLIDIFICATION; SOLIDS; TRANSPORT THEORY
- Descriptors DEC
- CALCULATION METHODS; DIFFERENTIAL EQUATIONS; EQUATIONS; FLUID MECHANICS; MATHEMATICAL OPERATORS; MECHANICS; PARTIAL DIFFERENTIAL EQUATIONS; PHASE TRANSFORMATIONS; VARIATIONAL METHODS