Lawrence Suchow, Norman R. Stemple
JES
We have performed ab 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. © 1993 The American Physical Society.
Lawrence Suchow, Norman R. Stemple
JES
Ranulfo Allen, John Baglin, et al.
J. Photopolym. Sci. Tech.
U. Wieser, U. Kunze, et al.
Physica E: Low-Dimensional Systems and Nanostructures
K.N. Tu
Materials Science and Engineering: A