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Linear scaling DFT calculations for large Tungsten systems using an optimized local basis
Stephan Mohr, Marc Eixarch, Maximilian Amsler +2
Density Functional Theory (DFT) has become the quasi-standard for ab-initio simulations for a wide range of applications. While the intrinsic cubic scaling of DFT was for a long ti…
Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library
Stephan Mohr, William Dawson, Michael Wagner +3
We present CheSS, the "Chebyshev Sparse Solvers" library, which has been designed to solve typical problems arising in large-scale electronic structure calculations using localized…
Complexity Reduction in Large Quantum Systems: Reliable Electrostatic Embedding for Multiscale Approaches via Optimized Minimal Basis Functions
Stephan Mohr, Michel Masella, Laura E. Ratcliff +1
Given a partition of a large system into an active quantum mechanical (QM) region and its environment, we present a simple way of embedding the QM region into an effective electros…