No description available.

Models of quantum walks which admit continuous time and continuous spacetime limits have recently led to quantum simulation schemes for simulating fermions in relativistic and non relativistic regimes (Di Molfetta and Arrighi, 2020). This work continues the study of relationships between discrete time quantum walks (DTQW) and their ostensive continuum counterparts by developing a more general framework than was done in (Di Molfetta and Arrighi, 2020) to evaluate the continuous time limit of these discrete quantum systems. Under this framework, we prove two constructive theorems concerning which internal discrete transitions ("coins") admit nontrivial continuum limits in 1D+1. We additionally prove that the continuous space limit of the continuous time limit of the DTQW can only yield massless states which obey the Dirac equation. We also demonstrate that for general coins the continuous time limit of the DTQW can be identified with the canonical continuous time quantum walk (CTQW) when the coin is allowed to transition through the continuum limit process. Finally, we introduce the Plastic Quantum Walk, or a quantum walk which admits both continuous time and continuous spacetime limits and, as a novel result, we use our 1D+1 results to obtain necessary and sufficient conditions concerning which DTQWs admit plasticity in 2D+1, showing the resulting Hamiltonians. We consider coin operators as general 4 parameter unitary matrices, with parameters which are functions of the lattice step size 𝜖. This dependence on 𝜖 encapsulates all functions of 𝜖 for which a Taylor series expansion in 𝜖 is well defined, making our results very general.

No description available.

Density functional theory calculations were performed to study the dissociative chemisorption of methane over Pt(111) with the idea of finding the minimum energy path for the reaction and its dependence on surface coverage. Two approaches were used to evaluate this problem; first, we used different sizes of supercells (2x2, 3x3, 4x4) in order to decrease surface coverage in the absence of pre-adsorbed H and CH3 fragments to calculate the energy barriers of dissociation. The second approach uses a 4x4 unit cell and surface coverage is simulated by adding pre-absorbed H and CH3 fragments. Results for both approaches show that in general the height of the dissociation barriers increases as the surface coverage increases, although, the first approach yields slightly lower barriers due to the fact that all repeatable images of the incident molecule are approaching the surface simultaneously. Using the reaction path formulation we were able to compute the potential energy surface for CH4 dissociation. Our results suggest that excitation of the symmetric stretch and bend modes will likely increase the probability for reaction.

No description available.

No description available.

No description available.

No description available.

No description available.

<p>In Part I, the relationship between the topology of the Fermi surface and the entanglement entropy S is examined. Spinless fermionic systems on one and two dimensional lattices at fixed chemical potential are considered. The lattice is partitioned into sub-system of length L and environment, and the entanglement of the subsystem with the environment is calculated via the correlation matrix. S is plotted as a function of the next-nearest or next-next nearest neighbor hopping parameter, t. In 1 dimension, the entanglement entropy jumps at lifshitz transitions where the number of Fermi points changes. In 2 dimensions, a neck-collapsing transition is accompanied by a cusp in S, while the formation of electron or hole-like pockets coincides with a kink in the S as a function of the hopping parameter. The entanglement entropy as a function of subsystem length L is also examined. The leading order coefficient of the LlnL term in 2 dimensions was seen to agree well with the Widom conjecture. Of interest is the difference this coefficient and the coefficient of the term linear in L near the neck-collapsing point. The leading order term changes like |t-t_c|^1/2 whereas the first sub-leading term varies like |t-t_c|^1/3, where t_c is the critical value of the hopping parameter at the transition.</p> <p>In Part II, we study the statistics of fractionalized excitations in a bosonic model which describes strongly interacting excitons in a N-band insulator. The elementary excitations of this system are strings, in a large N limit. A string is made of a series of bosons whose flavors are correlated such that the end points of a string carries a fractionalized flavor quantum number. When the tension of a string vanishes, the end points are deconfined. We determine the statistics of the fractionalized particles described by the end points of strings. We show that either bosons or Fermions can arise depending on the microscopic coupling constants. In the presence of the cubic interaction in the Hamiltonian as the only higher order interaction term, it was shown that bosons are emergent. In the presence of the quartic interaction with a positive coupling constant, it was revealed that the elementary excitations of the system possess Fermion statistics.</p> / Master of Science (MSc)