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A variational method for density functional theory calculations on metallic systems with thousands of atoms
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Image of FIG. 1.
FIG. 1.

Time taken to complete one outer loop iteration with five inner loop iterations, in calculations on Au nanoparticles of increasing size. The plot shows the time taken by different parts of the algorithm. “Hamiltonian DD” and “Hamiltonian DI” must be interpreted as the density-dependent and density-independent terms of the Hamiltonian, respectively.

Image of FIG. 2.
FIG. 2.

Density of states of Pt obtained with and . Agreement is achieved for NGWF radii of 4.0 Å and above.

Image of FIG. 3.
FIG. 3.

Lattice parameter stretching of bulk Cu. There are 4 atoms in the simulation cell and 500 atoms in the simulation cell, forming a 5 × 5 × 5 supercell.

Image of FIG. 4.
FIG. 4.

Convergence of the Helmholtz free energy functional with the number of outer loop (NGWF optimization) iterations, for a set of Au cuboctahedral nanoparticles of increasing sizes. The structures of Au and Au are also shown in the plot.


Generic image for table
Table I.

BFGS geometry optimization of Pt with and . The table shows the optimized value of the distance to the nearest-neighbour Pt atom.

Generic image for table
Table II.

Bulk modulus, , and equilibrium lattice parameter, , of bulk Cu, calculated with and . The value of χ corresponding to the fitting of the results to the third-order Birch-Murnaghan equation is also shown.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A variational method for density functional theory calculations on metallic systems with thousands of atoms