Gauss, Jürgen
- Cholesky decomposition in spin-free Dirac-Coulomb coupled-cluster calculations
2024/06/30 by Tereza Uhlířová, Davide Cianchino, Uhlířová, Tereza +7 · 4 citations
Physics and Astronomy · Chemistry · #Advanced Chemical Physics Studies #Inorganic Chemistry and Materials #Inorganic Fluorides and Related Compounds
- A Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron Integrals
2021/04/08 by Nottoli, Tommaso, Gauss, Jürgen, Lipparini, Filippo · 1 citation
#Chemical Physics (physics.chem-ph) #FOS: Physical sciences
- 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
2024/07/31 by Jonas Greiner, Greiner, Jonas, Jürgen Gauß +3 · 2 citations
Physics and Astronomy · Chemistry · #Advanced Chemical Physics Studies #Synthesis and Properties of Aromatic Compounds #Quantum, superfluid, helium dynamics
- A novel coupled-cluster singles and doubles implementation that combines the exploitation of point-group symmetry and Cholesky decomposition of the two-electron integrals
2023/12/06 by Tommaso Nottoli, Nottoli, Tommaso, Jürgen Gauß +3 · 2 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Fullerene Chemistry and Applications #Nuclear physics research studies
- A Cholesky decomposition-based implementation of relativistic two-component coupled-cluster methods for medium-sized molecules
2023/09/16 by Zhang, Chaoqun, Lipparini, Filippo, Stopkowicz, Stella +2 · 1 citation
#Chemical Physics (physics.chem-ph) #FOS: Physical sciences
- Error Control and Automatic Detection of Reference Active Spaces in Many-Body Expanded Full Configuration Interaction
2024/06/17 by Jonas Greiner, Greiner, Jonas, Jürgen Gauß +3 · 1 citation
Engineering · #Modular Robots and Swarm Intelligence
- Cholesky Decomposition and the Second-Derivative Two-Electron Integrals Required for the Computation of Magnetizabilities using Gauge-Including Atomic Orbitals
2024/11/12 by Sophia Burger, Burger, Sophia, Stella Stopkowicz +3 · 1 citation
Materials Science · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Magnetism in coordination complexes