Augmented-plane-wave calculations on small molecules
- IBM Research Division, Zuerich Research Laboratory, CH-8803 Rueschlikon (Switzerland)
- Departamento de Fisica de la Materia Condensada, Universidad Autonoma de Madrid, E-28049 Madrid (Spain)
We have performed [ital ab] [ital initio] calculations on a wide range of small molecules, demonstrating the accuracy and flexibility of an alternative method for calculating the electronic structure of molecules, solids, and surfaces. It is based on the local-density approximation (LDA) for exchange and correlation and the nonlinear augmented-plane-wave method. Very accurate atomic forces are obtained directly. This allows for implementation of Car-Parrinello-like techniques to determine simultaneously the self-consistent electron wave functions and the equilibrium atomic positions within an iterative scheme. We find excellent agreement with the best existing LDA-based calculations and remarkable agreement with experiment for the equilibrium geometries, vibrational frequencies, and dipole moments of a wide variety of molecules, including strongly bound homopolar and polar molecules, hydrogen-bound and electron-deficient molecules, and weakly bound alkali and noble-metal dimers, although binding energies are overestimated.
- OSTI ID:
- 6328993
- 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
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
MOLECULES
ELECTRONIC STRUCTURE
SOLIDS
SURFACES
CALCULATION METHODS
DIPOLE MOMENTS
INTERATOMIC FORCES
VIBRATIONAL STATES
ENERGY LEVELS
EXCITED STATES
664100* - Theory of Electronic Structure of Atoms & Molecules- (1992-)
665400 - Quantum Physics Aspects of Condensed Matter- (1992-)