47 citations · 139 across the 18 of their papers we have counts for
17 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…
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…
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…