prediction of annihilators for triplet-triplet annihilation upconversion auxiliary-field quantum Monte Carlo.

The energy of the lowest-lying triplet state (T1) relative to the ground and first-excited singlet states (S0, S1) plays a critical role in optical multiexcitonic processes of organic chromophores. Focusing on triplet-triplet annihilation (TTA) upconversion, the S0 to T1 energy gap, known as the triplet energy, is difficult to measure experimentally for most molecules of interest. predictions can provide a useful alternative, however low-scaling electronic structure methods such as the Kohn-Sham and time-dependent variants of Density Functional Theory (DFT) rely heavily on the fraction of exact exchange chosen for a given functional, and tend to be unreliable when strong electronic correlation is present.

Deviations from Blob Scaling Theory for Active Brownian Filaments Confined Within Cavities.

Scaling arguments used to predict the radius of gyration of passive self-avoiding flexible polymers have been shown to hold for polymers under the influence of active fluctuations. In this Letter, we establish how the standard blob scaling theory representation of a polymer, capable of capturing the essential physics of passive polymers under a variety of settings, breaks down when dealing with active polymers under confinement. Using numerical simulations, we show how the predicted exponents associated to the forces applied by a polymer when restricted within cavities of different geometries hold only whenever the persistence length generated on the polymer by the active forces is much smaller than the size of the characteristic blob in the scaling theory.

Curvature-induced activation of a passive tracer in an active bath.

We use numerical simulations to study the motion of a large asymmetric tracer immersed in a low-density suspension of self-propelled particles in two dimensions. Specifically, we analyze how the curvature of the tracer affects its translational and rotational motion in an active environment. We find that even very small amounts of curvature are sufficient for the active bath to impart directed motion to the tracer, which results in its effective activation.