Search results for "Quantum Monte Carlo"

Explicitly Correlated Electrons in Molecules

2011

Resonating valence bond quantum Monte Carlo: Application to the ozone molecule

2015

We study the potential energy surface of the ozone molecule by means of Quantum Monte Carlo simulations based on the resonating valence bond concept. The trial wave function consists of an antisymmetrized geminal power arranged in a single-determinant that is multiplied by a Jastrow correlation factor. Whereas the determinantal part incorporates static correlation effects, the augmented real-space correlation factor accounts for the dynamics electron correlation. The accuracy of this approach is demonstrated by computing the potential energy surface for the ozone molecule in three vibrational states: symmetric, asymmetric and scissoring. We find that the employed wave function provides a de…

Thermal effects on small para-hydrogen clusters

2010

A brief review of different quantum Monte Carlo simulations of small (p-H2)N clusters is presented. The clusters are viewed as a set of N structureless p-H2 molecules, interacting via an isotropic pairwise potential. Properties as superfluidity, magic numbers, radial structure, excitation spectra, and abundance production of (p-H2)N clusters are discussed and, whenever possible, a comparison with 4HeN droplets is presented. All together, the simulations indicate that temperature has a paradoxical effect of the properties of (p-H2)N clusters, as they are solid-like at high T and liquid-like at low T, due to quantum delocalization at the lowest temperature. © 2010 Wiley Periodicals, Inc. Int …

Studies of a molecular hourglass: synthesis and magnetic characterisation of a cyclic dodecanuclear {Cr10Cu2} complex.

2006

The synthesis, structure, EPR, and magnetic studies of two dodecanuclear heterometallic cyclic clusters are reported. The compounds have the general formula [R(2)NH(2)](2)[Cr(10)Cu(2)F(14)(O(2)CCMe(3))(22)] (R=Me, 1 or iPr, 2). Both structures contain an array of metal centers which describe an approximate "hourglass", with an ammonium cation in the center of each half of the figure. The chromium sites are all six-coordinate, with the two copper sites five-coordinate. The majority of metal-metal edges are bridged by a single fluoride and two pivalate ligands, while two Cr--Cu edges are bridged by a single fluoride and a single pivalate. Magnetic studies show that 1 and 2 exhibit similar (bu…

Fermion sign problem in imaginary-time projection continuum quantum Monte Carlo with local interaction

2016

We use the Shadow Wave Function formalism as a convenient model to study the fermion sign problem affecting all projector Quantum Monte Carlo methods in continuum space. We demonstrate that the efficiency of imaginary time projection algorithms decays exponentially with increasing number of particles and/or imaginary-time propagation. Moreover, we derive an analytical expression that connects the localization of the system with the magnitude of the sign problem, illustrating this prediction through some numerical results. Finally, we discuss the fermion sign problem computational complexity and methods for alleviating its severity.

Quantum Monte Carlo study of high pressure solid molecular hydrogen

2013

We use the diffusion quantum Monte Carlo (DMC) method to calculate the ground state phase diagram of solid molecular hydrogen and examine the stability of the most important insulating phases relative to metallic crystalline molecular hydrogen. We develop a new method to account for finite-size errors by combining the use of twist-averaged boundary conditions with corrections obtained using the Kwee-Zhang-Krakauer (KZK) functional in density functional theory. To study band-gap closure and find the metallization pressure, we perform accurate quasi-particle many-body calculations using the $GW$ method. In the static approximation, our DMC simulations indicate a transition from the insulating…

Realistic investigations of correlated electron systems with LDA + DMFT

2006

Conventional band structure calculations in the local density approximation (LDA) [1–3] are highly successful for many materials, but miss important aspects of the physics and energetics of strongly correlated electron systems, such as transition metal oxides and f-electron systems displaying, e.g., Mott insulating and heavy quasiparticle behavior. In this respect, the LDA + DMFT approach which merges LDA with a modern many-body approach, the dynamical mean-field theory (DMFT), has proved to be a breakthrough for the realistic modeling of correlated materials. Depending on the strength of the electronic correlation, a LDA + DMFT calculation yields the weakly correlated LDA results, a strong…

Quasi-continuous-time impurity solver for the dynamical mean-field theory with linear scaling in the inverse temperature

2013

We present an algorithm for solving the self-consistency equations of the dynamical mean-field theory (DMFT) with high precision and efficiency at low temperatures. In each DMFT iteration, the impurity problem is mapped to an auxiliary Hamiltonian, for which the Green function is computed by combining determinantal quantum Monte Carlo (BSS-QMC) calculations with a multigrid extrapolation procedure. The method is numerically exact, i.e., yields results which are free of significant Trotter errors, but retains the BSS advantage, compared to direct QMC impurity solvers, of linear (instead of cubic) scaling with the inverse temperature. The new algorithm is applied to the half-filled Hubbard mo…

Magnetic phase diagram of the anisotropic multi-band Hubbard model

2007

Using quantum Monte Carlo (QMC) simulations we determine the magnetic phase diagram of the anisotropic two-band Hubbard model within the dynamical mean-field theory (DMFT) in the important intermediate-coupling regime. We compare the QMC predictions with exact results from second-order weak-and strong-coupling perturbation theory. We find that the orbital-selective Mott transition (OSMT), which occurs in the fully frustrated case, is completely hidden in the antiferromagnetic (AF) ground state of the model. On the basis of our results, we discuss possible mechanisms of frustration. We also demonstrate the close relationship of the physics of the two-band Hubbard model in the orbital-selecti…

Néel Transition of Lattice Fermions in a Harmonic Trap: A Real-Space Dynamic Mean-Field Study

2010

We study the magnetic ordering transition for a system of harmonically trapped ultracold fermions with repulsive interactions in a cubic optical lattice, within a real-space extension of dynamical mean-field theory. Using a quantum Monte Carlo impurity solver, we establish that antiferromagnetic correlations are signaled, at strong coupling, by an enhanced double occupancy. This signature is directly accessible experimentally and should be observable well above the critical temperature for long-range order. Dimensional aspects appear less relevant than naively expected.