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Optimization and Parallelization of a force field for silicon using OpenMP
Stefan Goedecker
The force field by Lenosky and coworkers is the latest force field for silicon which is one of the most studied materials. It has turned out to be highly accurate in a large range…
Decay properties of the density matrix and Wannier functions for interacting systems
S. Goedecker, E. Koch
For non-interacting electrons the one-particle density matrix and the related Wannier functions characterize a material as insulating or metallic. Introducing many-body Wannier fun…
Hyper-sparsity of the density matrix in a wavelet representation
S. Goedecker, O. V. Ivanov
O(N) methods are based on the decay properties of the density matrix in real space, an effect sometimes refered to as near-sightedness. We show, that in addition to this near-sight…
Electronic Structure Methods Exhibiting Linear Scaling of the Computational Effort with Respect to the Size of the System
Stefan Goedecker
Methods exhibiting linear scaling with respect to the size of the system, so called O(N) methods, are an essential tool for the calculation of the electronic structure of large sys…
The Decay Properties of the Finite Temperature Density Matrix in Metals
S. Goedecker
Using ordinary Fourier analysis, the asymptotic decay behavior of the density matrix F(r,r') is derived for the case of a metal at a finite electronic temperature. An oscillatory b…