47 citations · 139 across the 18 of their papers we have counts for
19 papers
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…
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…
Exploiting Non-Abelian Point-Group Symmetry to Estimate the Exact Ground-State Correlation Energy of Benzene in a Polarized Split-Valence Triple-Zeta Basis Set
Jonas Greiner, Jürgen Gauss, Janus J. Eriksen
Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbita…
Adaptive Resolution Force Probe Simulations: Coarse Graining in the Ideal Gas Approximation
Marco Oestereich, Jürgen Gauss, Gregor Diezemann
The unfolding of molecular complexes or biomolecules under the influence of external mechanical forces can routinely be simulated with atomistic resolution. To obtain a match of th…
Cholesky decomposition in spin-free Dirac-Coulomb coupled-cluster calculations
Tereza Uhlířová, Davide Cianchino, Tommaso Nottoli +2
We present an implementation for the use of Cholesky decomposition (CD) of two-electron integrals within the spin-free Dirac-Coulomb (SFDC) scheme that enables to perform high-accu…
Error Control and Automatic Detection of Reference Active Spaces in Many-Body Expanded Full Configuration Interaction
Jonas Greiner, Jürgen Gauss, Janus J. Eriksen
We present a wide-reaching revamp of the generalized many-body expanded full configuration interaction (MBE-FCI) method. First, we outline how to automatize the selection of refere…
MBE-CASSCF Approach for the Accurate Treatment of Large Active Spaces
Jonas Greiner, Ivan Gianni, Tommaso Nottoli +3
We present a novel implementation of the complete active space self-consistent field (CASSCF) method that makes use of the many-body expanded full configuration interaction (MBE-FC…
A novel coupled-cluster singles and doubles implementation that combines the exploitation of point-group symmetry and Cholesky decomposition of the two-electron integrals
Tommaso Nottoli, Jürgen Gauss, Filippo Lipparini
A novel implementation of the coupled-cluster singles and doubles (CCSD) approach is presented that is specifically tailored for the treatment of large, symmetric systems. It fully…
A Cholesky decomposition-based implementation of relativistic two-component coupled-cluster methods for medium-sized molecules
Chaoqun Zhang, Filippo Lipparini, Stella Stopkowicz +2
A Cholesky decomposition (CD)-based implementation of relativistic two-component coupled-cluster (CC) and equation-of-motion CC (EOM-CC) methods using an exact two-component Hamilt…
Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition
Tommaso Nottoli, Sophia Burger, Stella Stopkowicz +2
We present an implementation of coupled-perturbed complete active space self-consistent field (CP-CASSCF) theory for the computation of nuclear magnetic resonance chemical shifts u…
Cholesky decomposition of two-electron integrals in quantum-chemical calculations with perturbative or finite magnetic fields using gauge-including atomic orbitals
Jürgen Gauss, Simon Blaschke, Sophia Burger +3
A rigorous analysis is carried out concerning the use of Cholesky decomposition (CD) of two-electron integrals in the case of quantum-chemical calculations with finite or perturbat…
Mass-independent analysis of the stable isotopologues of gas-phase titanium monoxide -- TiO
Alexander A. Breier, Björn Waßmuth, Guido W. Fuchs +2
More than 130 pure rotational transitions of TiO, TiO, TiO, TiO, TiO, and TiO are recorded using a high-resolution mm-wave superson…
A Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron Integrals
Tommaso Nottoli, Jürgen Gauss, Filippo Lipparini
In this contribution, we present the implementation of a second-order CASSCF algorithm in conjunction with the Cholesky decomposition of the two-electron repulsion integrals. The a…
Generalized Many-Body Expanded Full Configuration Interaction Theory
Janus J. Eriksen, Jürgen Gauss
Facilitated by a rigorous partitioning of a molecular system's orbital basis into two fundamental subspaces - a reference and an expansion space, both with orbitals of unspecified…
The empirical equilibrium structure of diacetylene
S. Thorwirth, M. E. Harding, D. Muders +1
High-level quantum-chemical calculations are reported at the MP2 and CCSD(T) levels of theory for the equilibrium structure and the harmonic and anharmonic force fields of diacetyl…