arXiv subjects

Michel Caffarel

Publications and source records attributed to Michel Caffarel.

45 records · Page 3Linked to original sources

arXiv2003

Zero-Variance Zero-Bias Principle for Observables in quantum Monte Carlo: Application to Forces

A simple and stable method for computing accurate expectation values of observable with Variational Monte Carlo (VMC) or Diffusion Monte Carlo (DMC) algorithms is presented. The basic idea consists in replacing the usual ``bare'' estimator associated with the observable by an improved or ``renormalized'' estimator. Using this estimator more accurate averages are obtained: Not only the statistical fluctuations are reduced but also the systematic error (bias) associated with the approximate VMC or (fixed-node) DMC probability densities. It is shown that improved estimators obey a Zero-Variance Zero-Bias (ZVZB) property similar to the usual Zero-Variance Zero-Bias property of the energy with the local energy as improved estimator. Using this property improved estimators can be optimized and the resulting accuracy on expectation values may reach the remarkable accuracy obtained for total energies. As an important example, we present the application of our formalism to the computation of forces in molecular systems. Calculations of the entire force curve of the H$_2$,LiH, and Li$_2$ molecules are presented. Spectroscopic constants $R_e$ (equilibrium distance) and $ω_e$ (harmonic frequency) are also computed. The equilibrium distances are obtained with a relative error smaller than 1%, while the harmonic frequencies are computed with an error of about 10%.

physics.chem-ph↗

arXiv2001

Spin-stiffness and topological defects in two-dimensional frustrated spin systems

Using a {\it collective} Monte Carlo algorithm we study the low-temperature and long-distance properties of two systems of two-dimensional classical tops. Both systems have the same spin-wave dynamics (low-temperature behavior) as a large class of Heisenberg frustrated spin systems. They are constructed so that to differ only by their topological properties. The spin-stiffnesses for the two systems of tops are calculated for different temperatures and different sizes of the sample. This allows to investigate the role of topological defects in frustrated spin systems. Comparisons with Renormalization Group results based on a Non Linear Sigma model approach and with the predictions of some simple phenomenological model taking into account the topological excitations are done.

cond-mat.stat-mech↗

arXiv1999

Zero-variance principle for Monte Carlo algorithms

We present a general approach to greatly increase at little cost the efficiency of Monte Carlo algorithms. To each observable to be computed we associate a renormalized observable (improved estimator) having the same average but a different variance. By writing down the zero-variance condition a fundamental equation determining the optimal choice for the renormalized observable is derived (zero-variance principle for each observable separately). We show, with several examples including classical and quantum Monte Carlo calculations, that the method can be very powerful.

cond-mat.stat-mech↗

arXiv1999

Metal-insulator transition in the one-dimensional SU(N) Hubbard model

We investigate the metal-insulator transition of the one-dimensional SU(N) Hubbard model for repulsive interaction. Using the bosonization approach a Mott transition in the charge sector at half-filling (k_F=π/Na_0) is conjectured for N > 2. Expressions for the charge and spin velocities as well as for the Luttinger liquid parameters and some correlation functions are given. The theoretical predictions are compared with numerical results obtained with an improved zero-temperature quantum Monte Carlo approach. The method used is a generalized Green's function Monte Carlo scheme in which the stochastic time evolution is partially integrated out. Very accurate results for the gaps, velocities, and Luttinger liquid parameters as a function of the Coulomb interaction U are given for the cases N=3 and N=4. Our results strongly support the existence of a Mott-Hubbard transition at a {\it non-zero} value of the Coulomb interaction. We find $U_c \sim 2.2$ for N=3 and $U_c \sim 2.8$ for N=4.

cond-mat.str-el↗

arXiv1997

Hubbard model on d-dimensional hypercubes: Exact solution for the two-electron case

The Hubbard model is exactly solved for two particles with opposite spins on d-dimensional hypercubes. It is shown that the spectrum can be separated into two parts: a trivial (U-independent) part resulting from symmetries of hypercubes and a non-trivial part expressed as a single-impurity problem on a set of finite chains of size $d^\prime+1$ ($d^\prime \le d$). The exact expression for the one-particle Green's function is given. Finally, we discuss the extension of these results to standard hypercubic lattices with periodic boundary conditions.

cond-mat.str-el↗

arXiv1996

One-dimensional pair-hopping and attractive Hubbard models: A comparative study

The low-energy physics of the one-dimensional Pair-Hopping (PH) and attractive Hubbard models are expected to be similar. Based on numerical calculations on small chains, several authors have recently challenged this idea and predicted the existence of a phase transition at half-filling and finite positive coupling for the pair-hopping model. We re-examine the controversy by making systematic comparisons between numerical results obtained for the PH and attractive Hubbard models. To do so, we have calculated the Luttinger parameters (spin and charge velocities, stiffnesses, etc...) of the two models using both the Density Matrix Renormalization Group method for large systems and Lanczós calculations with twisted boundary conditions for smaller systems. Although most of our results confirm that both models are very similar we have found some important differences in the spin properties for the small sizes considered by previous numerical studies (6-12 sites). However, we show that these differences disappear at larger sizes (14-42 sites) when sufficiently accurate eigenstates are considered. Accordingly, our results strongly suggest that the ground-state phase transition previously found for small systems is a finite size artefact. Interpreting our results within the framework of the Luttinger liquid theory, we discuss the origin of the apparent contradiction between the predictions of the perturbative Renormalization group approach and numerical calculations at small sizes.

cond-mat↗

arXiv1993

Monte Carlo Calculation of the Spin-Stiffness of the Two-Dimensional Heisenberg Model

Using a collective-mode Monte Carlo method (the Wolff-Swendsen-Wang algorithm), we compute the spin-stiffness of the two-dimensional classical Heisenberg model. We show that it is the relevant physical quantity to investigate the behaviour of the model in the very low temperature range inaccessible to previous studies based on correlation length and susceptibility calculations.

cond-mat↗

arXiv1993

Superconductivity in the Two-Band Hubbard Model in Infinite D: an Exact Diagonalization Study

We apply an exact diagonalization method to the the infinite-D two-band Hubbard model. The method is essentially exact for the calculation of thermodynamic properties for all but the smallest frequencies and yields a resolution unavailable in Monte Carlo calculations. We establish the instability of the normal state with respect to singlet superconductivity at small frequencies at small doping, the regime of relevance for High-$T_c$ superconductors. We also present evidence for the existence of an instability towards triplet superconductivity in the large doping regime $n \sim 2$.

cond-mat↗

arXiv1993

Exact Diagonalization Approach for the infinite D Hubbard Model

We present a powerful method for calculating the thermodynamic properties of the Hubbard model in infinite dimensions, using an exact diagonalization of an Anderson model with a finite number of sites. At finite temperatures, the explicit diagonalization of the Anderson Hamiltonian allows the calculation of Green's functions with a resolution far superior to that of Quantum Monte Carlo calculations. At zero temperature, the Lanczòs method is used and yields the essentially exact zero-temperature solution of the model, except in a region of very small frequencies. Numerical results for the half-filled case in the paramagnetic phase (quasi-particle weight, self-energy, and also real-frequency spectral densities) are presented.

cond-mat↗