ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The all-electron, full-potential LCGTO-FF method, which has been used extensively to calculate the properties of ultrathin films and molecules, is extended to systems with 3-D periodicity in a new computer program called GTOFF. In this investigation, GTOFF is used to calculate the equilibrium properties of hcp beryllium. The structural parameters, binding energy, bulk modulus, and Poisson's ratio obtained with GTOFF are in good agreement with an earlier all-electron, full-potential calculation using the FLAPW method, confirming the high-precision of the present calculations. © 1995 John Wiley & Sons, Inc.
Additional Material:
4 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560560820