Born-Oppenheimer molecular-dynamics simulations of finite systems: Structure and dynamics of (H[sub 2]O)[sub 2]
- School of Physics, Georgia Institute of Technology, Atlanta, Georgia 30332 (United States)
A method for calculations of the ground-state energy and structure of finite systems and for molecular-dynamics simulations of the evolution of the nuclei on the Born-Oppenheimer ground-state electronic potential-energy surface is described. The method is based on local-spin-density functional theory, using nonlocal pseudopotentials and a plane-wave basis set. Evaluations of Hamiltonian matrix elements and the operations on the wave functions are performed using a dual-space representation. The method, which does not involve a supercell, affords accurate efficient simulations of neutral or charged finite systems which possess, or may develop, multipole moments. Since the ground-state electronic energy and the forces on the ions are calculated for each nuclear configuration during a dynammical simulation, a relatively large time step can be used to integrate the classical equations of motion of the nuclei (1--10 fs, depending on the characteristic frequencies of the ionic degrees of freedom). The method is demonstrated via a study of the energetics, structure, and dynamics of the water dimer, (H[sub 2]O)[sub 2], yielding results in agreement with experimental data and other theoretical calculations. In addition to the properties of the ground state of the dimer, higher-energy transition structures involved in transformations between equivalent structures of the (H[sub 2]O)[sub 2] molecule, were studied, and finite temperature simulations of the dynamics of such transformations are presented.
- DOE Contract Number:
- FG05-86ER45234
- OSTI ID:
- 6377848
- Journal Information:
- Physical Review, B: Condensed Matter; (United States), Vol. 48:4; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
WATER
MOLECULAR STRUCTURE
BORN-OPPENHEIMER APPROXIMATION
DENSITY
DIMERS
GROUND STATES
MOLECULAR ORBITAL METHOD
SIMULATION
SPIN
ANGULAR MOMENTUM
CALCULATION METHODS
ENERGY LEVELS
HYDROGEN COMPOUNDS
OXYGEN COMPOUNDS
PARTICLE PROPERTIES
PHYSICAL PROPERTIES
664100* - Theory of Electronic Structure of Atoms & Molecules- (1992-)