5 papers
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…
A novel implementation of CCSD analytic gradients using Cholesky decomposition of the two-electron integrals and Abelian point-group symmetry
Luca Melega, Tommaso Nottoli, Jürgen Gauss +1
We present a novel and efficient implementation of coupled-cluster with singles and doubles (CCSD) analytic gradients that combines the Cholesky decomposition (CD) of electron-repu…
Cholesky Decomposition and the Second-Derivative Two-Electron Integrals Required for the Computation of Magnetizabilities using Gauge-Including Atomic Orbitals
Sophia Burger, Stella Stopkowicz, Jürgen Gauss
The computation of magnetizability tensors using gauge-including atomic orbitals is discussed in the context of Cholesky decomposition for the two-electron repulsion integrals with…