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Equation of state calculations using the LCGTO ‐ FF method: Equilibrium properties of hcp beryllium
Author(s) -
Boettger Jonathan C.
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560560820
Subject(s) - beryllium , bulk modulus , atomic physics , chemistry , equation of state , thermodynamics , poisson's ratio , poisson distribution , electron , computational chemistry , materials science , physics , quantum mechanics , mathematics , statistics , organic chemistry
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.