2 papers
physics.chem-ph2020
A trust-region augmented Hessian implementation for restricted and unrestricted Hartree-Fock and Kohn-Sham methods
Benjamin Helmich-Paris
We present a trust-region augmented Hessian implementation (TRAH-SCF) for restricted and unrestricted Hartree-Fock and Kohn-Sham methods. With TRAH-SCF convergence can always be ac…
physics.chem-ph2018
Relativistic Cholesky-decomposed density matrix MP2
Benjamin Helmich-Paris, Michal Repisky, Lucas Visscher
In the present article, we introduce the relativistic Cholesky-decomposed density (CDD) matrix second-order Møller-Plesset perturbation theory (MP2) energies. The working equations…