Electron correlation effects in boron clusters BnQ (for Q=-1,0, 1 and n ≤13) based on quantum Monte Carlo simulations

We present all-electron quantum Monte Carlo simulations on the anionic, neutral, and cationic boron clusters BnQ with up to 13 atoms (Q=-1,0,+1 and n≤ 13). Accurate total energies of these...

Hamming Distance and the onset of quantum criticality

Simulating models for quantum correlated matter unveils the inherent limitations of deterministic classical computations. In particular, in the case of quantum Monte Carlo methods, this is manifested by the emergence of negative weight configurations in the sampling, that is, the sign problem (SP). There have been several recent calculations which exploit the SP to locate underlying critical behavior. Here, utilizing a metric that quantifies phase-space ergodicity in such sampling, the Hamming distance, we suggest a significant advance on these ideas to extract the location of quantum critical points in various fermionic models, in spite of the presence of a severe SP. Combined with other methods, exact diagonalization in our case, it elucidates both the nature of the different phases as well as their location, as we demonstrate explicitly for the honeycomb and triangular Hubbard models, in both their U(1) and SU(2) forms. Our approach charts a path to circumvent inherent limitations imposed by the SP, allowing the exploration of the phase diagram of a variety of fermionic quantum models hitherto considered to be impractical via quantum Monte Carlo simulations.

Higher-order topological Mott insulator on the pyrochlore lattice

We provide the first unbiased evidence for a higher-order topological Mott insulator in three dimensions by numerically exact quantum Monte Carlo simulations. This insulating phase is adiabatically connected to a third-order topological insulator in the noninteracting limit, which features gapless modes around the corners of the pyrochlore lattice and is characterized by a $${\mathbb {Z}}_{4}$$ Z 4 spin-Berry phase. The difference between the correlated and non-correlated topological phases is that in the former phase the gapless corner modes emerge only in spin excitations being Mott-like. We also show that the topological phase transition from the third-order topological Mott insulator to the usual Mott insulator occurs when the bulk spin gap solely closes.

Weak topological insulating phases of hard-core-bosons on the honeycomb lattice

We study the phases of hard-core bosons on a two-dimensional periodic honeycomb lattice in the presence of an on-site potential with alternating sign along the different y-layers of the lattice. Using quantum Monte Carlo simulations supported by analytical calculations, we identify a weak topological insulator, characterized by a zero Chern number but non-zero Berry phase, which is manifested at either density 1/4 or 3/4, as determined by the potential pattern. Additionally, a charge-density-wave insulator is observed at 1/2-filling, whereas the phase diagram at intermediate densities is occupied by a superfluid phase. The weak topological insulator is further shown to be robust against any amount of nearest-neighbor repulsion, as well as weak next-nearest-neighbor repulsion. The experimental realization of our model is feasible in an optical lattice setup.