The von Neumann trace form of quantum statistical mechanics is transformed to an integral over classical phase space. Formally exact expressions for the resultant position-momentum commutation function are given. A loop expansion for wave function symmetrization is also given. The method is tested for quantum harmonic oscillators. For both the boson and fermion cases, the grand potential and the average energy obtained by numerical quadrature over classical phase space are shown to agree with the known analytic results. A mean field approximation is given which is suitable for condensed matter, and which allows the quantum statistical mechanics of interacting particles to be obtained in classical phase space.
The canonical one-band Hubbard model is studied using a computational method that mixes the Monte Carlo procedure with the mean field approximation. This technique allows us to incorporate thermal fluctuations and the development of short-range magnetic order above ordering temperatures, contrary to the crude finite-temperature Hartree-Fock approximation, which incorrectly predicts a N\'eel temperature
TN that grows linearly with the Hubbard
U/t. The effective model studied here contains quantum and classical degrees of freedom. It thus belongs to the ``spin fermion'' model family widely employed in other contexts. Using exact diagonalization, supplemented by the traveling cluster approximation, for the fermionic sector, and classical Monte Carlo for the classical fields, the Hubbard
U/t vs temperature
T/t phase diagram is studied employing large three- and two-dimensional clusters. We demonstrate that the method is capable of capturing the formation of local moments in the normal state without long-range order, the nonmonotonicity of
TN with increasing
U/t, the development of gaps and pseudogaps in the density of states, and the two-peak structure in the specific heat. Extensive comparisons with determinant quantum Monte Carlo results suggest that the present approach is qualitatively, and often quantitatively, accurate, particularly at intermediate and high temperatures. Finally, we study the Hubbard model including plaquette diagonal hopping (i.e., the $t\text{\ensuremath{-}}{t}^{\ensuremath{'}}$ Hubbard model) in two dimensions and show that our approach allows us to study low-temperature properties where determinant quantum Monte Carlo fails due to the fermion sign problem. Future applications of this method include multiorbital Hubbard models such as those needed for iron-based superconductors.
Abstract We extend a semiclassical numerical method, bosonic auxiliary-field Monte Carlo, to quantum spin systems. This method breaks the lattice into clusters, solves each cluster precisely and couples them with classical auxiliary fields through classical Monte Carlo simulation. We test the method with antiferromagnetic spin models in one-dimensional chains, square lattices and triangular lattices, and obtain reasonable results at finite temperatures. This algorithm builds a bridge between classical Monte Carlo method and quantum methods. The algorithm can be improved with either progress in classical Monte Carlo sampling or the development of quantum solvers, and can also be further applied to systems with different lattices or interactions.
A third order expansion for Wigner-Kirkwood commutation function, a complex function in classical phase space that accounts for the Heisenberg uncertainty relation, is approximated and integrated over momentum to give a real function in position configuration space. Metropolis Monte Carlo computer simulation results are given for liquid Lennard-Jones
4He below 10\,K.
We study a one-dimensional two-component Fermi gas in a harmonic trapping potential using finite-temperature lattice quantum Monte Carlo methods. We are able to compute observables in the canonical ensemble via an efficient projective approach. Results for density profiles, correlations, as well as energy-related observables are presented for systems with up to 80 particles and various temperatures. Our simulations reproduce known numerical results and compare well against available experimental data close to the ground state, while at higher temperature they are benchmarked against the exact solution of the two-particle system. This provides an indication that a standard lattice discretization is sufficient to capture the physics of the trapped system. In the special case of a spin-imbalanced gas, we find no sign problem in the studied parameter ranges, allowing access without the need of specialized methods. This includes simulations close to the ground state and at large population imbalance, where we present results for density correlations, indicating pairing at finite total momentum.