Sökning: onr:"swepub:oai:research.chalmers.se:e59de41e-cd74-4ee5-814b-7368978acc1b" >
Dynasor - A Tool fo...
Dynasor - A Tool for Extracting Dynamical Structure Factors and Current Correlation Functions from Molecular Dynamics Simulations
-
- Fransson, Erik, 1990 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
-
- Slabanja, Mattias, 1976 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
-
- Erhart, Paul, 1978 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
-
visa fler...
-
- Wahnström, Göran, 1955 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
-
visa färre...
-
(creator_code:org_t)
- 2021-01-22
- 2021
- Engelska.
-
Ingår i: Advanced Theory and Simulations. - : Wiley. - 2513-0390. ; 4:2
- Relaterad länk:
-
https://research.cha... (primary) (free)
-
visa fler...
-
https://onlinelibrar...
-
https://doi.org/10.1...
-
https://research.cha...
-
visa färre...
Abstract
Ämnesord
Stäng
- Perturbative treatments of the lattice dynamics are widely successful for many crystalline materials; however, their applicability is limited for strongly anharmonic systems, metastable crystal structures and liquids. The full dynamics of these systems can, however, be accessed via molecular dynamics (MD) simulations using correlation functions, which includes dynamical structure factors providing a direct bridge to experiment. To simplify the analysis of correlation functions, here the dynasor package is presented as a flexible and efficient tool that enables the calculation of static and dynamical structure factors, current correlation functions as well as their partial counterparts from MD trajectories. The dynasor code can handle input from several major open source MD packages and thanks to its C/Python structure can be readily extended to support additional codes. The utility of dynasor is demonstrated via examples for both solid and liquid single and multi-component systems. In particular, the possibility to extract the full temperature dependence of phonon frequencies and lifetimes is emphasized.
Ämnesord
- TEKNIK OCH TEKNOLOGIER -- Elektroteknik och elektronik -- Inbäddad systemteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Electrical Engineering, Electronic Engineering, Information Engineering -- Embedded Systems (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Elektroteknik och elektronik -- Annan elektroteknik och elektronik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Electrical Engineering, Electronic Engineering, Information Engineering -- Other Electrical Engineering, Electronic Engineering, Information Engineering (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- molecular dynamics simulations
- correlation functions
- phonons
- lattice dynamics
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
Hitta via bibliotek
Till lärosätets databas