72 citations · 263 across the 8 of their papers we have counts for
8 papers
QCMATH: Mathematica modules for electronic structure calculations
Enzo Monino, Antoine Marie, Pierre-François Loos
We introduce \textsc{qcmath}, a user-friendly quantum chemistry software tailored for electronic structure calculations, implemented using the Wolfram Mathematica language and avai…
A similarity renormalization group approach to Green's function methods
Antoine Marie, Pierre-François Loos
The family of Green's function methods based on the approximation has gained popularity in the electronic structure theory thanks to its accuracy in weakly correlated systems…
Excited states, symmetry breaking, and unphysical solutions in state-specific CASSCF theory
Antoine Marie, Hugh G. A. Burton
State-specific electronic structure theory provides a route towards balanced excited-state wave functions by exploiting higher-energy stationary points of the electronic energy. Mu…
Connections between many-body perturbation and coupled-cluster theories
Raúl Quintero-Monsebaiz, Enzo Monino, Antoine Marie +1
Here, we build on the works of Scuseria (et al.) http://dx.doi.org/10.1063/1.3043729 and Berkelbach https://doi.org/10.1063/1.5032314 to show connections between the Bethe-Salpeter…
Real space Mott-Anderson electron localization with long-range interactions: exact and approximate descriptions
Antoine Marie, Derk P. Kooi, Juri Grossi +4
Real materials always contain, to some extent, randomness in the form of defects or irregularities. It is known since the seminal work of Anderson that randomness can drive a metal…
Variational coupled cluster for ground and excited states
Antoine Marie, Fábris Kossoski, Pierre-François Loos
In single-reference coupled-cluster (CC) methods, one has to solve a set of non-linear polynomial equations in order to determine the so-called amplitudes which are then used to co…
Excited States From State Specific Orbital Optimized Pair Coupled Cluster
Fábris Kossoski, Antoine Marie, Anthony Scemama +2
The pair coupled cluster doubles (pCCD) method (where the excitation manifold is restricted to electron pairs) has a series of interesting features. Among others, it provides groun…
Perturbation Theory in the Complex Plane: Exceptional Points and Where to Find Them
Antoine Marie, Hugh G. A. Burton, Pierre-François Loos
We explore the non-Hermitian extension of quantum chemistry in the complex plane and its link with perturbation theory. We observe that the physics of a quantum system is intimatel…