Numerical evidence of conformal phase transition in graphene with long-range interactions

Using state of the art Hybrid-Monte-Carlo (HMC) simulations we carry out an unbiased study of the competition between spin-density wave (SDW) and charge-density wave (CDW) order in suspended graphene. We determine that the realistic inter-electron potential of graphene must be scaled up by a factor of roughly 1.6 to induce a semimetal-SDW phase transition and find no evidence for CDW order. A study of critical properties suggests that the universality class of the three-dimensional chiral Heisenberg Gross-Neveu model with two fermion flavors, predicted by renormalization group studies and strong-coupling expansion, is unlikely to apply to this transition. We propose that our results instead favor an interpretation in terms of a conformal phase transition. In addition, we describe a variant of the HMC algorithm which uses exact fermionic forces during molecular dynamics trajectories and avoids the use of pseudofermions. Compared to standard HMC this allows for a substantial increase of the integrator stepsize while achieving comparable Metropolis acceptance rates and leads to a sizable performance improvement.

Hybrid-Monte-Carlo study of competing order in the extended fermionic Hubbard model on the hexagonal lattice

Using first-principle Hybrid-Monte-Carlo (HMC) simulations, we carry out an unbiased study of the competition between spin-density wave (SDW) and charge-density wave (CDW) order in the extended Hubbard model on the two dimensional hexagonal lattice at half filling. We determine the phase diagram in the space of on-site and nearest-neighbor couplings $U$ and $V$ in the region $V<U/3$, which can be simulated without a fermion sign problem, and find that a transition from semimetal to a SDW phase occurs at sufficiently large $U$ for basically all $V$. Tracing the corresponding phase boundary from $V=0$ to the $V=U/3$ line, we find evidence for critical scaling in the Gross-Neveu universality class for the entire boundary. With rather high confidence we rule out the existence of the CDW ordered phase anywhere in the range of parameters considered. We also discuss several improvements of the HMC algorithm which are crucial to reach these conclusions, in particular the improved fermion action with exact sublattice symmetry and the complexification of the Hubbard-Stratonovich field to ensure the ergodicity of the algorithm.

Schur complement solver for Quantum Monte-Carlo simulations of strongly interacting fermions

We present a non-iterative solver based on the Schur complement method for sparse linear systems of special form which appear in Quantum Monte-Carlo (QMC) simulations of strongly interacting fermions on the lattice. While the number of floating-point operations for this solver scales as the cube of the number of lattice sites, for practically relevant lattice sizes it is still significantly faster than iterative solvers such as the Conjugate Gradient method in the regime of strong inter-fermion interactions, for example, in the vicinity of quantum phase transitions. The speed-up is even more dramatic for the solution of multiple linear systems with different right-hand sides. We present benchmark results for QMC simulations of the tight-binding models on the hexagonal graphene lattice with on-site (Hubbard) and non-local (Coulomb) interactions, and demonstrate the potential for further speed-up using GPU.

Numerical analytic continuation of Euclidean data

In this work we present a direct comparison of three different numerical analytic continuation methods: the Maximum Entropy Method, the Backus-Gilbert method and the Schlessinger point or Resonances Via Pad{e} method. First, we perform a benchmark test based on a model spectral function and study the regime of applicability of these methods depending on the number of input points and their statistical error. We then apply these methods to more realistic examples, namely to numerical data on Euclidean propagators obtained from a Functional Renormalization Group calculation, to data from a lattice Quantum Chromodynamics simulation and to data obtained from a tight-binding model for graphene in order to extract the electrical conductivity.

Collective charge excitations and the metal-insulator transition in the square lattice Hubbard-Coulomb model

In this article, we discuss the non-trivial collective charge excitations (plasmons) of the extended square-lattice Hubbard model. Using a fully non-perturbative approach, we employ the hybrid Monte Carlo algorithm to simulate the system at half-filling. A modified Backus-Gilbert method is introduced to obtain the spectral functions via numerical analytic continuation. We directly compute the single-particle density of states which demonstrates the formation of Hubbard bands in the strongly-correlated phase. The momentum-resolved charge susceptibility is also computed on the basis of the Euclidean charge density-density correlator. In agreement with previous EDMFT studies, we find that at large strength of the electron-electron interaction, the plasmon dispersion develops two branches.

Inter-electron interactions and the RKKY potential between H adatoms in graphene

We use first-principles Quantum Monte-Carlo simulations to study the Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction between hydrogen adatoms attached to a graphene sheet. We find that the pairwise RKKY interactions at distances of a few lattice spacings are strongly affected by inter-electron interactions, in particular, the potential barrier between widely separated adatoms and the dimer configuration becomes wider and thus harder to penetrate. We also point out that anti-ferrromagnetic and charge density wave orderings have very different effects on the RKKY interaction. Finally, we analyze the stability of several regular adatom superlattices with respect to small displacements of a single adatom, distinguishing the cases of adatoms which populate either both or only one sublattice of the graphene lattice.

Competing order in the fermionic Hubbard model on the hexagonal graphene lattice

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.