We use a path integral quantum Monte Carlo method to simulate excitons and biexcitons in core shell nanocrystals with Type-I, II and quasi-Type II band alignments. Quantum Monte Carlo techniques allow for all quantum correlations to be included when
determining the thermal ground state, thus producing accurate predictions of biexciton binding. These subtle quantum correlations are found to cause the biexciton to be binding with Type-I carrier localization and strongly anti-binding with Type-II carrier localization, in agreement with experiment for both core shell nanocrystals and dot in rod nanocrystal structures. Simple treatments based on perturbative approaches are shown to miss this important transition in the biexciton binding. Understanding these correlations offers prospects to engineer strong biexciton anti-binding which is crucial to the design of nanocrystals for single exciton lasing applications.
We use fermionic path integral quantum Monte Carlo to study the effects of fermion flavor on the physical properties of dipolar exciton condensates in double layer systems. We find that by including spin in the system weakens the effective interlayer
interaction strength, yet this has very little effect on the Kosterlitz-Thouless transition temperature. We further find that, to obtain the correct description of screening, it is necessary to account for correlation in both the interlayer and intralayer interactions. We show that while the excitonic binding cannot completely surpress screening by additional fermion flavors, their screening effectiveness is reduced leading to a much higher transition temperatures than predicted with large-N analysis.
We calculate the hydrogen Hugoniot using ab initio path integral Monte Carlo. We introduce an efficient finite-temperature fixed-node approximation for handling fermions, which includes an optimized mixture of free particle states and atomic orbitals
. The calculated Hugoniot confirms previous fixed-node path integral calculations at temperatures around T=30,000 K and above, while approaching smoothly the low temperature gas gun results. The ability to optimize the free energy within the path integral opens many new possibilities for developing nodal density matrices for path integral simulations of other chemical systems.
We explore exchange coupling of a pair of spins in a double dot and in an optical lattice. Our algorithm uses the frequency of exchanges in a bosonic path integral, evaluated with Monte Carlo. This algorithm is simple enough to be a black box calcula
tor, yet gives insights into the role of correlation through two-particle probability densities, visualization of instantons, and pair correlation functions. We map the problem to Hubbard model and see that exchange and correlation renormalize the effective parameters, dramatically lowering U at larger separations.
