Modeling Weakly Interacting Systems with Quantum Monte Carlo

Tao Ying

Determinant quantum Monte Carlo (QMC) simulations of fermion models normally face the sign problem, which has a strong dependence of the interaction strength, electron filling, temperature, lattice geometry and lattice size. It is useful to set up the data set of such dependence, to make it clear which parameter region is accessible or not. To supplement the previous study, here we report the behavior of the average sign in the weak interaction region, as functions of lattice geometry, lattice size, electron filling and temperature. Furthermore, we find that in the weak interaction region, for several interesting lattice geometries (except for the kagome lattice) the average sign gets improved when the lattice sizes increase, which is in contrast to the general understanding of the lattice size dependence of the average sign. This finding points out that when the sign problem is present in the weak interaction region, the simulation of a larger lattice size can be better under control.

John A. W. Harkless, William A. Lester

Fionn D. Malone, Anouar Benali, Miguel A. Morales +3 more

Quantum Monte Carlo (QMC) methods are some of the most accurate methods for simulating correlated electronic systems. We investigate the compatibility, strengths, and weaknesses of two such methods, namely, diffusion Monte Carlo (DMC) and auxiliary-field quantum Monte Carlo (AFQMC). The multideterminant trial wave functions employed in both approaches are generated using the configuration interaction using a perturbative selection made iteratively (CIPSI) technique. Complete basis-set full configuration interaction energies estimated with CIPSI are used as a reference in this comparative study between DMC and AFQMC. By focusing on a set of canonical finite--size solid-state systems, we show that both QMC methods can be made to systematically converge towards the same energy once basis-set effects and systematic biases have been removed. AFQMC shows a much smaller dependence on the trial wave function than DMC while simultaneously exhibiting a much larger basis-set dependence. We outline some of the remaining challenges and opportunities for improving these approaches.

H. DeRaedt, Ad Lagendijk, Pedro de Vries

Petr F. Kartsev

A novel algorithm of Diagrammatic Quantum Monte Carlo in momentum representation is reported in details. New models can be studied with this algorithm. For Bose systems with attractive interaction, the algorithm is free of the well-known minus-sign problem, while in other models it is weaker than in real-space methods. Using this algorithm, we present the results of an exact numeric simulation of N one-dimensional bosons with attractive delta-functional interaction in a rotating ring. We prove that in the large-N limit the system can be described by conventional methods of weakly interacting gas, the dimensionless parameter of weak interaction being just 1/N. When the strength of interaction is less then a certain threshold value, the dependence of angular momentum on the rotation frequency features plateaus characteristic of the irrotational fluid (the Hess-Fairbank effect).

Matthew Clifford Wilson