Quantum molecular dynamics; A new algorithm for linear and nonlinear electron transport in disordered materials

Journal Article · Mon Jan 01 04:00:00 EST 1990 · International Journal of Supercomputer Applications; (USA)

DOI:https://doi.org/10.1177/109434209000400304· OSTI ID:6234237

Kalia, R K; Vashishta, P; Yang, L H; Dech, F W; Rowlan, J ^[1]

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1. Argonne National Lab., Argonne, IL (US)

Quantum molecular dynamics (QMD) simulations provide the real-time dynamics of electrons and ions through numerical solutions of the time-dependent Schrodinger and Newton equations, respectively. With this technique it is possible to go beyond the structural aspects to study electron dynamics, including linear and nonlinear electron transport, in materials at finite temperatures. The solution of the time-dependent Schrodinger equation for the electron wave function is obtained by a spectral method, which for bulk system is implemented with discrete fast Fourier (FFT) transforms. For systems with broken symmetry due to surfaces or interfaces, the spectral method combines the solution of tridiagonal set of equations with FFT. Using QMD simulations the author have investigated the localization behavior and the mobility of excess electrons at finite temperatures in highly disordered systems such as a dense helium gas and amorphous silicon. Implementation of molecular dynamics on massively parallel architectures are discussed.

• DOE Contract Number: W-31109-ENG-38
• OSTI ID: 6234237
• Journal Information: International Journal of Supercomputer Applications; (USA), Journal Name: International Journal of Supercomputer Applications; (USA) Vol. 4:3; ISSN 0890-2720; ISSN IJSAE
• Country of Publication: United States
• Language: English

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71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
74 ATOMIC AND MOLECULAR PHYSICS
CHARGED PARTICLES
DIFFERENTIAL EQUATIONS
ELECTRODYNAMICS
ELECTRON MOBILITY
ELECTRONS
ELEMENTARY PARTICLES
ELEMENTS
EQUATIONS
FERMIONS
FIELD THEORIES
FLUIDS
FOURIER TRANSFORMATION
FUNCTIONS
GASES
HELIUM
INTEGRAL TRANSFORMATIONS
IONS
ITERATIVE METHODS
LEPTONS
MECHANICS
MOBILITY
MOLECULAR STRUCTURE
NEWTON METHOD
NONLINEAR PROBLEMS
NONMETALS
NUMERICAL SOLUTION
PARALLEL PROCESSING
PARTIAL DIFFERENTIAL EQUATIONS
PARTICLE MOBILITY
PROGRAMMING
QUANTUM ELECTRODYNAMICS
QUANTUM FIELD THEORY
QUANTUM MECHANICS
RARE GASES
SCHROEDINGER EQUATION
SEMIMETALS
SILICON
SURFACES
SYMMETRY BREAKING
TIME DEPENDENCE
TRANSFORMATIONS
WAVE EQUATIONS
WAVE FUNCTIONS