47 citations · 139 across the 18 of their papers we have counts for
4 papers · 1 filter
Use of Cholesky decomposition in the CFOUR program package
Jürgen Gauss, Simon Blaschke, Sophia Burger +10
An overview is given about our efforts to speed up high-level computations of molec- ular energies and properties using Cholesky decomposition (CD). We describe the cor- responding…
Dynamic Breaking of Mirror Symmetry in Spin-Dependent Electron Transport through Chiral Media Causes Enantiomeric Excesses
Yossi Paltiel, Daniel Goldberg, Nir Yuran +9
Two fundamental questions have puzzled scientists for more than 150 years. How did life become homochiral and why was this specific handedness selected. Recently, it has been shown…
Markov State Model for the forced unfolding of a small peptide
Marco Oestereich, Jürgen Gauss, Gregor Diezemann
In typical single-molecule force spectroscopy experiments the mechanical unfolding of molecular complexes or biomolecules is studied applying a force ramp to one end of the system…
The Direct-Product Decomposition Approach for Symmetry Exploitation in Many-Body Methods in Case of Non-Abelian Point Groups
Malte Hellmann, Jürgen Gauss
We demonstrate for the specific case of how the direct-product decomposition scheme for the treatment of symmetry in coupled-cluster (CC) calculations can be extended to n…