Itinerant-electron magnetism: the importance of many-body correlations

Do electrons become ferromagnetic just because of their repulisve Coulomb interaction? Our calculations on the three-dimensional electron gas imply that itinerant ferromagnetim of delocalized electrons without lattice and band structure, the most basic model considered by Stoner, is suppressed due to many-body correlations as speculated already by Wigner, and a possible ferromagnetic transition lowering the density is precluded by the formation of the Wigner crystal.Comment: published version including supplementary materia

Nonlinear Network description for many-body quantum systems in continuous space

We show that the recently introduced iterative backflow renormalization can be interpreted as a general neural network in continuum space with non-linear functions in the hidden units. We use this wave function within Variational Monte Carlo for liquid $^4$He in two and three dimensions, where we typically find a tenfold increase in accuracy over currently used wave functions. Furthermore, subsequent stages of the iteration procedure define a set of increasingly good wave functions, each with its own variational energy and variance of the local energy: extrapolation of these energies to zero variance gives values in close agreement with the exact values. For two dimensional $^4$He, we also show that the iterative backflow wave function can describe both the liquid and the solid phase with the same functional form -a feature shared with the Shadow Wave Function, but now joined by much higher accuracy. We also achieve significant progress for liquid $^3$He in three dimensions, improving previous variational and fixed-node energies for this very challenging fermionic system

Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo

We present a simple and general formalism to compute efficiently the derivatives of a multi-determinant Jastrow-Slater wave function, the local energy, the interatomic forces, and similar quantities needed in quantum Monte Carlo. Through a straightforward manipulation of matrices evaluated on the occupied and virtual orbitals, we obtain an efficiency equivalent to algorithmic differentiation in the computation of the interatomic forces and the optimization of the orbital paramaters. Furthermore, for a large multi-determinant expansion, the significant computational gain recently reported for the calculation of the wave function is here improved and extended to all local properties in both all-electron and pseudopotential calculations.Comment: 15 pages, 3 figure

Optimizing the energy with quantum Monte Carlo: A lower numerical scaling for Jastrow-Slater expansions

We present an improved formalism for quantum Monte Carlo calculations of energy derivatives and properties (e.g. the interatomic forces), with a multideterminant Jastrow-Slater function. As a function of the number $N_e$ of Slater determinants, the numerical scaling of $O(N_e)$ per derivative we have recently reported is here lowered to $O(N_e)$ for the entire set of derivatives. As a function of the number of electrons $N$, the scaling to optimize the wave function and the geometry of a molecular system is lowered to $O(N^3)+O(N N_e)$, the same as computing the energy alone in the sampling process. The scaling is demonstrated on linear polyenes up to C$_{60}$H$_{62}$ and the efficiency of the method is illustrated with the structural optimization of butadiene and octatetraene with Jastrow-Slater wave functions comprising as many as 200000 determinants and 60000 parameters

The itinerant ferromagnetic phase of the Hubbard model

Using a newly developed quantum Monte Carlo technique, we provide strong evidence for the stability of a saturated ferromagnetic phase in the high-density regime of the two-dimensional infinite-U Hubbard model. By decreasing the electron density, a discontinuous transition to a paramagnetic phase is observed, accompanied by a divergence of the susceptibility on the paramagnetic side. This behavior, resulting from a high degeneracy among different spin sectors, is consistent with an infinite-order phase transition. The remarkable stability of itinerant ferromagnetism renews the hope to describe this phenomenon within a purely kinetic mechanism and will facilitate the validation of experimental quantum simulators with cold atoms loaded in optical lattices