Quantum Many-Body Theory from a Solution of the -Representability Problem

DA Mazziotti - Physical Review Letters, 2023 - APS
Here we present a many-body theory based on a solution of the N-representability problem
in which the ground-state two-particle reduced density matrix (2-RDM) is determined directly …

A Molecular Perspective of Exciton Condensation from Particle-Hole Reduced Density Matrices

LI Payne Torres, AO Schouten… - The Journal of …, 2024 - ACS Publications
Exciton condensation, the Bose–Einstein-like condensation of quasibosonic particle-hole
pairs, has been the subject of much theoretical and experimental interest and holds promise …

Exciton-condensate-like amplification of energy transport in light harvesting

AO Schouten, LAM Sager-Smith, DA Mazziotti - PRX Energy, 2023 - APS
Bose-Einstein condensation of excitons, in which excitons condense into a single coherent
quantum state, known as an exciton condensate, enables frictionless energy transfer, but …

Benchmarking GNOF against FCI in challenging systems in one, two, and three dimensions

I Mitxelena, M Piris - The Journal of Chemical Physics, 2022 - pubs.aip.org
This work assesses the reliability of the recently proposed [M. Piris, Phys. Rev. Lett. 127,
233001 (2021)] global natural orbital functional (GNOF) in the treatment of the strong …

Molecular origins of exciton condensation in van der Waals heterostructure bilayers

LIP Torres, AO Schouten, DA Mazziotti - Chemical Science, 2024 - pubs.rsc.org
Recent experiments have realized exciton condensation in bilayer materials such as
graphene double layers and the van der Waals heterostructure MoSe2–WSe2 with the …

Computation of exciton binding energies in exciton condensation

AO Schouten, LAM Sager-Smith, DA Mazziotti - Physical Review B, 2024 - APS
Exciton binding energies are fundamental to understanding excitonic materials, especially
those with the potential for ground-state exciton condensation. However, these energies are …

Potential for exciton condensation in a highly conductive amorphous polymer

AO Schouten, JE Klevens, LAM Sager-Smith, J Xie… - Physical Review …, 2023 - APS
An outstanding challenge in synthesis and theory is to develop molecular materials at
ambient conditions that exhibit highly efficient energy transfer. Here we demonstrate the …

Large cumulant eigenvalue as a signature of exciton condensation

AO Schouten, LAM Sager-Smith, DA Mazziotti - Physical Review B, 2022 - APS
The Bose-Einstein condensation of excitons into a single quantum state is known as exciton
condensation. Exciton condensation, which potentially supports the frictionless flow of …

Quantum phase transitions in a model Hamiltonian exhibiting entangled simultaneous fermion-pair and exciton condensations

S Warren, LAM Sager-Smith, DA Mazziotti - Physical Review B, 2022 - APS
Quantum states of a novel Bose-Einstein condensate, in which both fermion-pair and exciton
condensations are simultaneously present, have recently been realized theoretically in a …

[HTML][HTML] Beginnings of exciton condensation in coronene analog of graphene double layer

LAM Sager, AO Schouten, DA Mazziotti - The Journal of Chemical …, 2022 - pubs.aip.org
Exciton condensation, a Bose–Einstein condensation of excitons into a single quantum
state, has recently been achieved in low-dimensional materials including twin layers of …