59 citations · 377 across the 38 of their papers we have counts for
5 papers · 1 filter
Exchange-only virial relation from the adiabatic connection
Andre Laestadius, Mihály A. Csirik, Markus Penz +4
The exchange-only virial relation due to Levy and Perdew is revisited. Invoking the adiabatic connection, we introduce the exchange energy in terms of the right-derivative of the u…
Homotopy continuation methods for coupled-cluster theory in quantum chemistry
Fabian M. Faulstich, Andre Laestadius
Homotopy methods have proven to be a powerful tool for understanding the multitude of solutions provided by the coupled-cluster polynomial equations. This endeavor has been pioneer…
Coupled-Cluster Theory Revisited. Part II: Analysis of the single-reference Coupled-Cluster equations
Mihály A. Csirik, Andre Laestadius
In a series of two articles, we propose a comprehensive mathematical framework for Coupled-Cluster-type methods. In this second part, we analyze the nonlinear equations of the sing…
The structure of the density-potential mapping. Part II: Including magnetic fields
Markus Penz, Erik I. Tellgren, Mihály A. Csirik +2
The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in its ground state by…
The -diagnostic -- an a posteriori error assessment for single-reference coupled-cluster methods
Fabian M. Faulstich, Håkon E. Kristiansen, Mihaly A. Csirik +3
We propose a novel a posteriori error assessment for the single-reference coupled-cluster (SRCC) method called the -diagnostic. We provide a derivation of the -diagnostic tha…