181 citations · 211 across the 6 of their papers we have counts for
6 papers
ASTRA: a Transition-Density-Matrix Approach to Molecular Ionization
Juan Martín Randazzo, Carlos Marante, Siddhartha Chattopadhyay +3
We describe \ASTRA{} (AttoSecond TRAnsitions), a new close-coupling approach to molecular ionization that uses many-body transition density matrices between ionic states with arbit…
ASTRA, A Transition Density Matrix Approach to the Interaction of Attosecond Radiation with Atoms and Molecules
Juan M Randazzo, Carlos Marante, Siddhartha Chattopadhyay +4
A new formalism and computer code, ASTRA (AttoSecond TRAnsitions), has been developed to treat the interactions of short, intense radiation with molecules. The formalism makes exte…
Capabilities and Limits of the Unitary Coupled-cluster Approach with Generalized Two-body Cluster Operators
Andreas Köhn, Jeppe Olsen
Unitary cluster expansions of the electronic wavefunction have recently gained much interest because of their use in conjunction with quantum algorithms. In this contribution, we i…
Pushing Configuration-Interaction to the Limit: Towards Massively Parallel MCSCF Calculations
Konstantinos D. Vogiatzis, Dongxia Ma, Jeppe Olsen +2
A new large-scale parallel multiconfigurational self-consistent field (MCSCF) implementation in the open-source NWChem computational chemistry code is presented. The generalized ac…
Convergence of coupled cluster perturbation theory
Janus Juul Eriksen, Kasper Kristensen, Devin A. Matthews +2
The convergence of a recently proposed coupled cluster (CC) family of perturbation series [Eriksen, J. J. et al., J. Chem. Phys. 140, 064108 (2014)], in which the energetic differe…
A view on coupled cluster perturbation theory using a bivariational Lagrangian formulation
Kasper Kristensen, Janus Juul Eriksen, Devin A. Matthews +2
We consider two distinct coupled cluster (CC) perturbation series that both expand the difference between the energies of the CCSD (CC with single and double excitations) and CCSDT…