241 citations · 752 across the 28 of their papers we have counts for
4 papers · 1 filter
Grassmann extrapolation of density matrices for Born-Oppenheimer molecular dynamics
Etienne Polack, Geneviève Dusson, Benjamin Stamm +1
Born-Oppenheimer Molecular Dynamics (BOMD) is a powerful but expensive technique. The main bottleneck in a density functional theory bomd calculation is the solution to the Kohn-Sh…
A black-box, general purpose quadratic self-consistent field code with and without Cholesky Decomposition of the two-electron integrals
Tommaso Nottoli, Jürgen Gauss, Filippo Lipparini
We present the implementation of a quadratically convergent Self-consistent field (QCSCF) algorithm based on an adaptive trust-radius optimization scheme for restricted open-shell…
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 (…
How accurate are EOM-CC4 vertical excitation energies?
Pierre-François Loos, Devin A. Matthews, Filippo Lipparini +1
We report the first investigation of the performance of EOM-CC4 -- an approximate equation-of-motion coupled-cluster model which includes iterative quadruple excitations -- for ver…