Molecular origins of exciton condensation in van der Waals heterostructure bilayers.

Recent experiments have realized exciton condensation in bilayer materials such as graphene double layers and the van der Waals heterostructure MoSe-WSe with the potential for nearly frictionless energy transport. Here we computationally observe the microscopic beginnings of exciton condensation in a molecular-scale fragment of MoSe-WSe, using advanced electronic structure methods based on reduced density matrices. We establish a connection between the signature of exciton condensation-the presence of a large eigenvalue in the particle-hole reduced density matrix-and experimental evidence of exciton condensation in the material.

Lifetime of Strongly Correlated States on Near-Term Quantum Computers.

Here we study the lifetime of strongly correlated stationary states on quantum computers. We find that these states develop a nontrivial time dependence due to the presence of noise on current devices. After an exciton-condensate state is prepared, its behavior is observed with respect to unitary operations that should preserve the stationarity of the state.

Beginnings of exciton condensation in coronene analog of graphene double layer.

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 graphene and van der Waals heterostructures. Here, we computationally examine the beginnings of exciton condensation in a double layer composed of coronene, a seven-benzene-ring patch of graphene. As a function of interlayer separation, we compute the exciton population in a single coherent quantum state, showing that the population peaks around 1.

Exciton Condensation in Molecular-Scale van der Waals Stacks.

Recent experiments have realized the Bose-Einstein condensation of excitons, known as exciton condensation, in extended systems such as bilayer graphene and van der Waals heterostructures. Here we computationally demonstrate the beginnings of exciton condensation in multilayer, molecular-scale van der Waals stacks composed of benzene subunits. The populations of excitons, which are computed from the largest eigenvalue of the particle-hole reduced density matrix (RDM) through advanced variational RDM calculations, are shown to increase with the length of the stack.