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Register a new userHybrid Monte Carlo Simulation of Graphene on the Hexagonal Lattice
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We present a method for direct hybrid Monte Carlo simulation of graphene on the hexagonal lattice. We compare the results of the simulation with exact results for a unit hexagonal cell system, where the Hamiltonian can be solved analytically.
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In this work, results are presented of Hybrid-Monte-Carlo simulations of the tight-binding Hamiltonian of graphene, coupled to an instantaneous long-range two-body potential which is modeled by a Hubbard-Stratonovich auxiliary field. We present an investigation of the spontaneous breaking of the sublattice symmetry, which corresponds to a phase transition from a conducting to an insulating phase and which occurs when the effective fine-structure constant $alpha$ of the system crosses above a certain threshold $alpha_C$. Qualitative comparisons to earlier works on the subject (which used larger system sizes and higher statistics) are made and it is established that $alpha_C$ is of a plausible magnitude in our simulations. Also, we discuss differences between simulations using compact and non-compact variants of the Hubbard field and present a quantitative comparison of distinct discretization schemes of the Euclidean time-like dimension in the Fermion operator.
We report on Hybrid-Monte-Carlo simulations of the tight-binding model with long-range Coulomb interactions for the electronic properties of graphene. We investigate the spontaneous breaking of sublattice symmetry corresponding to a transition from the semimetal to an antiferromagnetic insulating phase. Our short-range interactions thereby include the partial screening due to electrons in higher energy states from ab initio calculations based on the constrained random phase approximation [T.O.Wehling {it et al.}, Phys.Rev.Lett.{bf 106}, 236805 (2011)]. In contrast to a similar previous Monte-Carlo study [M.V.Ulybyshev {it et al.}, Phys.Rev.Lett.{bf 111}, 056801 (2013)] we also include a phenomenological model which describes the transition to the unscreened bare Coulomb interactions of graphene at half filling in the long-wavelength limit. Our results show, however, that the critical coupling for the antiferromagnetic Mott transition is largely insensitive to the strength of these long-range Coulomb tails. They hence confirm the prediction that suspended graphene remains in the semimetal phase when a realistic static screening of the Coulomb interactions is included.
We study the phase diagram of the fermionic Hubbard model on the hexagonal lattice in the space of on-site and nearest neighbor couplings with Hybrid-Monte-Carlo simulations. With pure on-site repulsion this allows to determine the critical coupling strength for spin-density wave formation with the standard approach of introducing a small mass term, explicitly breaking the sublattice symmetry. The analogous mass term for charge-density wave formation above a critical nearest-neighbor repulsion, on the other hand, would introduce a fermion sign problem. The competition between the two and the phase diagram in the space of the two coouplings can however be studied in simulations without explicit sublattice symmetry breaking. Our results compare qualitatively well with the Hartree-Fock phase diagram. We furthermore demonstrate how spin-symmetry breaking by the Euclidean time discretization can be avoided also, when using an improved fermion action based on an exponetial transfer matrix with exact sublattice symmetry.
We present different methods to increase the performance of Hybrid Monte Carlo simulations of the Hubbard model in two-dimensions. Our simulations concentrate on a hexagonal lattice, though can be easily generalized to other lattices. It is found that best results can be achieved using a flexible GMRES solver for matrix
We propose a new method for Hybrid Monte Carlo (HMC) simulations with odd numbers of dynamical fermions on the lattice. It employs a different approach from polynomial or rational HMC. In this method, gamma-five hermiticity of the lattice Dirac operators is crucial and it can be applied to Wilson, domain-wall, and overlap fermions. We compare HMC simulations with two degenerate flavors and (1 + 1) degenerate flavors using optimal domain-wall fermions. The ratio of the efficiency, (number of accepted trajectories) / (simulation time), is about 3:2. The relation between pseudofermion action of chirally symmetric lattice fermions in four-dimensional(overlap) and five-dimensional(domain-wall) representation are also analyzed.
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