90 citations · 218 across the 17 of their papers we have counts for
3 papers · 1 filter
Cholesky decomposition of complex two-electron integrals over GIAOs: Efficient MP2 computations for large molecules in strong magnetic fields
Simon Blaschke, Stella Stopkowicz
In large-scale quantum-chemical calculations the electron-repulsion integral (ERI) tensor rapidly becomes the bottleneck in terms of memory and disk space. When an external finite…
NMR Chemical Shift Computations at Second-Order Møller-Plesset Perturbation Theory Using Gauge-Including Atomic Orbitals and Cholesky-Decomposed Two-Electron Integrals
Sophia Burger, Filippo Lipparini, Jürgen Gauss +1
We report on a formulation and implementation of a scheme to compute NMR shieldings at second-order Moller-Plesset (MP2) perturbation theory using gauge-including atomic orbitals (…
Complex Ground-State and Excitation Energies in Coupled-Cluster Theory
Simon Thomas, Florian Hampe, Stella Stopkowicz +1
Since in coupled-cluster (CC) theory ground-state and excitation energies are eigenvalues of a non-Hermitian matrix, these energies can in principle take on complex values. In this…