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Efficient evaluation of AGP reduced density matrices
Armin Khamoshi, Thomas Henderson, Gustavo Scuseria
We propose and implement an algorithm to calculate the norm and reduced density matrices of the antisymmetrized geminal power (AGP) of any rank with polynomial cost. Our method sca…
Exact Parameterization of Fermionic Wave Functions via Unitary Coupled Cluster Theory
Francesco A. Evangelista, Garnet Kin-Lic Chan, Gustavo E. Scuseria
A formal analysis is conducted on the exactness of various forms of unitary coupled cluster (UCC) theory based on particle-hole excitation and de-excitation operators. Both the con…
Geminal-Based Configuration Interaction
Thomas M. Henderson, Gustavo E. Scuseria
The antisymmetrized geminal power (AGP) wave function has a long history and considerable conceptual appeal, but in many situations its accuracy is wanting. Here, we consider a for…
Thermofield theory for finite-temperature coupled cluster
Gaurav Harsha, Thomas M. Henderson, Gustavo E. Scuseria
We present a coupled cluster and linear response theory to compute properties of many-electron systems at non-zero temperatures. For this purpose, we make use of the thermofield dy…
Thermofield Theory for Finite-Temperature Quantum Chemistry
Gaurav Harsha, Thomas M. Henderson, Gustavo E. Scuseria
Thermofield dynamics has proven to be a very useful theory in high-energy physics, particularly since it permits the treatment of both time- and temperature-dependence on an equal…