Dispersion curves from short-time molecular dynamics simulation. 1. Diatomic chain results

Journal Article · Thu Jun 16 00:00:00 EDT 1988 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j100323a015· OSTI ID:6289319

Noid, D W; Broocks, B T; Gray, S K; Marple, S L

The multiple signal classification method (MUSIC) for frequency estimation is used to compute the frequency dispersion curves of a diatomic chain from the time-dependent structure factor. In this paper, the authors demonstrate that MUSIC can accurately determine the frequencies from very short time trajectories. MUSIC is also used to show how the frequencies can vary in time, i.e., along a trajectory. The method is ideally suited for analyzing molecular dynamics simulations of large systems.

• Research Organization: Oak Ridge National Lab., TN (USA)
• DOE Contract Number: AC05-84OR21400
• OSTI ID: 6289319
• Journal Information: J. Phys. Chem.; (United States), Vol. 92:12
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
HYDROFLUORIC ACID
DISPERSION RELATIONS
ADDUCTS
COMPUTERIZED SIMULATION
CRYSTALS
DYNAMICS
HAMILTONIANS
MATHEMATICAL MODELS
THEORETICAL DATA
DATA
HYDROGEN COMPOUNDS
INFORMATION
INORGANIC ACIDS
MATHEMATICAL OPERATORS
MECHANICS
NUMERICAL DATA
QUANTUM OPERATORS
SIMULATION
400201* - Chemical & Physicochemical Properties