Solving quantum rotor model with different Monte Carlo techniques

We systematically test the performance of several Monte Carlo update schemes for the (2+1)d XY phase transition of quantum rotor model. By comparing the local Metropolis (LM), LM plus over-relaxation (OR), Wolff-cluster (WC), hybrid Monte Carlo (HM), hybrid Monte Carlo with Fourier acceleration (FA) schemes, it is clear that among the five different update schemes, at the quantum critical point, the WC and FA schemes acquire the smallest autocorrelation time and cost the least amount of CPU hours in achieving the same level of relative error, and FA enjoys a further advantage of easily implementable for more complicated interactions such as the long-range ones. These results bestow one with the necessary knowledge of extending the quantum rotor model, which plays the role of ferromagnetic/antiferromagnetic critical bosons or Z₂ topological order, to more realistic and yet challenging models such as Fermi surface Yukawa-coupled to quantum rotor models.     

Monte Carlo sampling of Wigner functions and surface hopping quantum dynamics

The article addresses the achievable accuracy for a Monte Carlo sampling of Wigner functions in combination with a surface hopping algorithm for non-adiabatic quantum dynamics. The approximation of Wigner functions is realized by an adaption of the Metropolis algorithm for real-valued functions with disconnected support. The integration, which is necessary for computing values of the Wigner function, uses importance sampling with a Gaussian weight function. The numerical experiments agree with theoretical considerations and show an error of 2–3%.     

Quantum dynamics at finite temperature: Time-dependent quantum Monte Carlo study

In this work we investigate the ground state and the dissipative quantum dynamics of interacting charged particles in an external potential at finite temperature. The recently devised time-dependent quantum Monte Carlo (TDQMC) method allows a self-consistent treatment of the system of particles together with bath oscillators first for imaginary-time propagation of Schrödinger type of equations where both the system and the bath converge to their finite temperature ground state, and next for real time calculation where the dissipative dynamics is demonstrated. In that context the application of TDQMC appears as promising alternative to the path-integral related techniques where the real time propagation can be a challenge.     

Monte Carlo simulations for two-dimensional quantum systems

The Trotter-Suzuki transformation has been used to obtain the classical representation ford-dimensional lattice systems with boson and fermion degrees of freedom. A Monte Carlo algorithm for the equivalent (d+1)-dimensional classical system is presented. Numerical results are shown for the Heisenberg-spin-glass, the XY model and the spinless fermion lattice gas in two dimensions.     

A quantum Monte Carlo method for nucleon systems

We describe a quantum Monte Carlo method for Hamiltonians which include tensor and other spin interactions such as those that are commonly encountered in nuclear structure calculations. The main ingredients are a Hubbard-Stratonovich transformation to uncouple the spin degrees of freedom along with a fixed node approximation to maintain stability. We apply the method to neutron matter interacting with a central, spin-exchange, and tensor forces. The addition of isospin degrees of freedom is straightforward.     

Single-cluster Monte Carlo dynamics for the Ising model

We present an extensive study of a new Monte Carlo acceleration algorithm introduced by Wolff for the Ising model. It differs from the Swendsen-Wang algorithm by growing and flipping single clusters at a random seed. In general, it is more efficient than Swendsen-Wang dynamics ford>2, giving zero critical slowing down in the upper critical dimension. Monte Carlo simulations give dynamical critical exponentsz _w=0.33±0.05 and 0.44+0.10 ind=2 and 3, respectively, and numbers consistent withz _w=0 ind=4 and mean-field theory. We present scaling arguments which indicate that the Wolff mechanism for decorrelation differs substantially from Swendsen-Wang despite the apparent similarities of the two methods.     

Monte Carlo molecular dynamics simulations for two-dimensional magnets

A combined Monte Carlo molecular dynamics simulation technique is used to study thedynamic structure factor on a square lattice for isotropic Heisenberg and planar classical ferromagnetic spin Hamiltonians.     

A Monte Carlo technique for quantum transport in semiconductors

A Monte Carlo technique to solve the Liouville's equation for an electron-phonon system in semiconductors is presented. The numerical procedure accounts for quantum features such as collision duration and intracollisional field effect. The semiclassical Boltzmann formalism can be easily recovered. A comparison of the results obtained with the proposed technique and with a traditional ensemble Monte Carlo method is presented.     

Monte Carlo method for evaluating the quantum real time propagator

A new exact representation of the quantum propagator is derived in terms of semiclassical initial value representations. The resulting expression may be expanded in a series, of which the leading order term is the semiclassical one. Motion of a Gaussian wave packet on a symmetric double well potential is used to demonstrate numerical convergence of the series and the ability to compute each element in the series using Monte Carlo methods.     

QWalk: A quantum Monte Carlo program for electronic structure

We describe QWalk, a new computational package capable of performing quantum Monte Carlo electronic structure calculations for molecules and solids with many electrons. We describe the structure of the program and its implementation of quantum Monte Carlo methods. It is open-source, licensed under the GPL, and available at the web site http://www.qwalk.org.