3 papers
cond-mat1999
Thermodynamics of hexagonal-close-packed iron under Earth's core conditions
D. Alfe`, G. D. Price, M. J. Gillan
The free energy and other thermodynamic properties of hexagonal-close-packed iron are calculated by direct {\em ab initio} methods over a wide range of pressures and temperatures r…
cond-mat1999
Practical Methods for Ab Initio Calculations on Thousands of Atoms
D. R. Bowler, I. J. Bush, M. J. Gillan
We describe recent progress in developing practical ab initio methods for which the computer effort is proportional to the number of atoms: linear scaling or O(N) methods. It is sh…
cond-mat1998
Density matrices in O(N) electronic structure calculations: theory and applications
D. R. Bowler, M. J. Gillan
We analyze the problem of determining the electronic ground state within O(N) schemes, focusing on methods in which the total energy is minimized with respect to the density matrix…