Large scale quantum transport within the optimal basis density matrix minimization approach
(2014) High performance models for charge transport in large scale materials systems — Location: Bremen, Germany (6.October.2014)
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- Abstract
- Many ab initio methods for computing the total energy of atomic systems make use of non-orthogonal localized functions to expand the wave-functions and the density matrix. These are usually taken as localized atom-centered functions, such as numerical or Gaussian atomic orbitals. In the optimal basis density-matrix minimization (OBDM) approach, the localized support functions are fully optimized during the calculation so as to minimise the energy functional. In this presentation, the linear-scaling OBDM approach is first reviewed. Then, the use of optimized support functions for large-scale electronic transport calculations is discussed.
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Dubois, S. (2014). Large scale quantum transport within the optimal basis density matrix minimization approach. High performance models for charge transport in large scale materials systems, Bremen, Germany. https://hdl.handle.net/2078.5/51255