arXiv subjects

Sandro Sorella

Publications and source records attributed to Sandro Sorella.

At least 91 records · Page 5Linked to original sources

arXiv2009

Variational wave functions for frustrated magnetic models

Variational wave functions containing electronic pairing and suppressed charge fluctuations (i.e., projected BCS states) have been proposed as the paradigm for disordered magnetic systems (including spin liquids). Here we discuss the general properties of these states in one and two dimensions, and show that different quantum phases may be described with high accuracy by the same class of variational wave functions, including dimerized and magnetically ordered states. In particular, phases with magnetic order may be obtained from a straightforward generalization containing both antiferromagnetic and superconducting order parameters, as well as suitable spin Jastrow correlations. In summary, projected wave functions represent an extremely flexible tool for understanding the physics of low-dimensional magnetic systems.

cond-mat.str-el↗

arXiv2009

From magnetism to one-dimensional spin liquid in the anisotropic triangular lattice

We investigate the anisotropic triangular lattice that interpolates from decoupled one-dimensional chains to the isotropic triangular lattice and has been suggested to be relevant for various quasi-two-dimensional materials, such as Cs$_2$CuCl$_4$ or $κ$-(ET)$_2$Cu$_2$(CN)$_3$, an organic material that shows intriguing magnetic properties. We obtain an excellent accuracy by means of a novel representation for the resonating valence bond wave function with both singlet and triplet pairing. This approach allows us to establish that the magnetic order is rapidly destroyed away from the pure triangular lattice and incommensurate spin correlations are short range. A non-magnetic spin liquid naturally emerges in a wide range of the phase diagram, with strong one-dimensional character. The relevance of the triplet pairing for $κ$-(ET)$_2$Cu$_2$(CN)$_3$ is also discussed.

cond-mat.str-el↗

arXiv2008

Metal-insulator transition and strong-coupling spin liquid in the $t{-}t^\prime$ Hubbard model

We study the phase diagram of the frustrated $t{-}t^\prime$ Hubbard model on the square lattice by using a novel variational wave function. Taking the clue from the backflow correlations that have been introduced long-time ago by Feynman and Cohen and have been used for describing various interacting systems on the continuum (like liquid $^3$He, the electron jellium, and metallic Hydrogen), we consider many-body correlations to construct a suitable approximation for the ground state of this correlated model on the lattice. In this way, a very accurate {\it ansatz} can be achieved both at weak and strong coupling. We present the evidence that an insulating and non-magnetic phase can be stabilized at strong coupling and sufficiently large frustrating ratio $t^\prime/t$.

cond-mat.str-el↗

arXiv2008

Exact Jastrow-Slater wave function for the one-dimensional Luttinger model

We show that it is possible to describe the ground state of the Luttinger model in terms of a Jastrow-Slater wave function. Moreover, our findings reveal that one-particle excitations and their corresponding dynamics can be faithfully represented only when a Jastrow factor of a similar form is applied to a coherent superposition of many Slater determinants. We discuss the possible relevance of this approach for the theoretical description of photoemission spectra in higher dimensionality, where the present wave function can be straightforwardly generalized and can be used as a variational ansatz, that is exact for the 1D Luttinger model.

cond-mat.str-el↗

arXiv2008

Dissecting the hydrogen bond: a Quantum Monte Carlo approach

We present a variational MonteCarlo (VMC) and lattice regularized diffusion MonteCarlo (LRDMC) study of the binding energy and dispersion curve of the water dimer. As a variation ansatz we use the JAGP wave function, an implementation of the resonating valence bond (RVB) idea. Actually one the aim of the present work is to investigate how the bonding of two water molecules, as a prototype of the hydrogen-bonded complexes, could be described within an JAGP approach. Using a pseudopotential for the inert core of the Oxygen, with a full optimization of the variational parameters, we obtain at the VMC level a binding energy of -4.5(0.1) Kcal/mol, while LRDMC calculations gives -4.9(0.1) Kcal/mol (experiment 5 Kcal/Mol). The calculated dispersion curve reproduces both at the VMC and LRDMC level the miminum position and the curvature.The quality of the WF gives us the possibility to dissect the binding energy in different contributions by appropriately switching off determinantal and Jastrow terms in the JAGP: we estimate the dynamical contribution to the binding energy to be of the order of 1.4(0.2) Kcal/Mol whereas the covalent contribution about 1.0(0.2) Kcal/Mol. JAGP reveales thus a promising WF for describing systems where both dispersive and covalent forces play an important role.

physics.chem-ph↗

arXiv2008

Molecular hydrogen adsorbed on benzene: insights from a quantum Monte Carlo study

We present a quantum Monte Carlo study of the hydrogen-benzene system where binding is very weak. We demonstrate that the binding is well described at both variational Monte Carlo (VMC) and diffusion Monte Carlo (DMC) levels by a Jastrow correlated single determinant geminal wave function with an optimized compact basis set that includes diffuse orbitals. Agreement between VMC and fixed-node DMC binding energies is found to be within 0.18 mHa, suggesting the calculations are well-converged with respect to the basis. Essentially the same binding is also found in independent DMC calculations using a different trial wave function of a more conventional Slater-Jastrow form, supporting our conclusion that the binding energy is accurate and includes all effects of correlation. We compare with empirical models and previous calculations, and we discuss the physical mechanisms of the interaction, the role of diffuse basis functions, and the charge redistribution in the bond.

cond-mat.mtrl-sci↗

arXiv2008

Role of backflow correlations for the non-magnetic phase of the t-t' Hubbard model

We introduce an efficient way to improve the accuracy of projected wave functions, widely used to study the two-dimensional Hubbard model. Taking the clue from the backflow contribution, whose relevance has been emphasized for various interacting systems on the continuum, we consider many-body correlations to construct a suitable approximation for the ground state at intermediate and strong couplings. In particular, we study the phase diagram of the frustrated $t{-}t^\prime$ Hubbard model on the square lattice and show that, thanks to backflow correlations, an insulating and non-magnetic phase can be stabilized at strong coupling and sufficiently large frustrating ratio $t^\prime/t$.

cond-mat.str-el↗

arXiv2008

Stable liquid Hydrogen at high pressure by a novel ab-initio molecular dynamics

We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the forces are computed with finite and small variance, which allows the simulation of a large number of atoms, ii) the statistical noise corresponding to the forces is used to drive the dynamics at finite temperature by means of an appropriate Langevin dynamics. A first application to the high-density phase of Hydrogen is given, supporting the stability of the liquid phase at \simeq 300GPa and \simeq 400K.

cond-mat.str-el↗

arXiv2008

Mott transition in bosonic systems: Insights from the variational approach

We study the Mott transition occurring for bosonic Hubbard models in one, two, and three spatial dimensions, by means of a variational wave function benchmarked by Green's function Monte Carlo calculations. We show that a very accurate variational wave function, constructed by applying a long-range Jastrow factor to the non-interacting boson ground state, can describe the superfluid-insulator transition in any dimensionality. Moreover, by mapping the quantum averages over such a wave function into the the partition function of a classical model, important insights into the insulating phase are uncovered. Finally, the evidence in favor of anomalous scenarios for the Mott transition in two dimensions are reported whenever additional long-range repulsive interactions are added to the Hamiltonian.

cond-mat.str-el↗

arXiv2007

Magnetism and superconductivity in the $t{-}t^\prime{-}J$ model

We present a systematic study of the phase diagram of the $t{-}t^\prime{-}J$ model by using the Green's function Monte Carlo (GFMC) technique, implemented within the fixed-node (FN) approximation and a wave function that contains both antiferromagnetic and d-wave pairing. This enables us to study the interplay between these two kinds of order and compare the GFMC results with the ones obtained by the simple variational approach. By using a generalization of the forward-walking technique, we are able to calculate true FN ground-state expectation values of the pair-pair correlation functions. In the case of $t^\prime=0$, there is a large region with a coexistence of superconductivity and antiferromagnetism, that survives up to $δ_c \sim 0.10$ for $J/t=0.2$ and $δ_c \sim 0.13$ for $J/t=0.4$. The presence of a finite $t^\prime/t<0$ induces a strong suppression of both magnetic (with $δ_c \lesssim 0.03$, for $J/t=0.2$ and $t^\prime/t=-0.2$) and pairing correlations. In particular, the latter ones are depressed both in the low-doping regime and around $δ\sim 0.25$, where strong size effects are present.

cond-mat.str-el↗

arXiv2007

Superfluid to Mott-insulator transition in Bose-Hubbard models

We study the superfluid-insulator transition in Bose-Hubbard models in one-, two-, and three-dimensional cubic lattices by means of a recently proposed variational wave function. In one dimension, the variational results agree with the expected Berezinskii-Kosterlitz-Thouless scenario of the interaction-driven Mott transition. In two and three dimensions, we find evidences that, across the transition,most of the spectral weight is concentrated at high energies, suggestive of pre-formed Mott-Hubbard side-bands. This result is compatible with the experimental data by Stoferle et al. [Phys. Rev. Lett. 92, 130403 (2004)].

cond-mat.str-el↗

arXiv2007

Finite Drude weight for 1D low temperature conductors

We apply well established finite temperature Quantum Monte Carlo techniques to one dimensional Bose systems with soft and hardcore constraint, as well as to spinless fermion systems. We give clear and robust numerical evidence that, as expected, no superfluid density for Bosons or Meissner fraction for fermions. is possible at {\em any} non zero temperature in one dimensional interacting Bose or fermi lattice models, whereas a finite Drude weight is generally observed in gapless systems, in partial disagreement to previous expectations.

cond-mat.str-el↗

arXiv2007

Ab-initio molecular dynamics for high-pressure liquid Hydrogen

We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the forces are computed with finite and small variance, which allows the simulation of a a large number of atoms, ii) the statistical noise corresponding to the forces is used to drive the dynamics at finite temperature by means of an appropriate friction matrix. A first application to the high-density phase of Hydrogen is given, supporting the stability of the liquid phase at = 300GP a and = 400K.

cond-mat.str-el↗

arXiv2007

Weak binding between two aromatic rings: feeling the van der Waals attraction by quantum Monte Carlo methods

We report a systematic study of the weak chemical bond between two benzene molecules. We first show that it is possible to obtain a very good description of the C_2 dimer and the benzene molecule, by using pseudopotentials for the chemically inert 1s electrons, and a resonating valence bond wave function as a variational ansatz, expanded on a relatively small Gaussian basis set. We employ an improved version of the stochastic reconfiguration technique to optimize the many-body wave function, which is the starting point for highly accurate simulations based on the lattice regularized diffusion Monte Carlo (LRDMC) method. This projection technique provides a rigorous variational upper bound for the total energy, even in the presence of pseudopotentials, and allows to improve systematically the accuracy of the trial wave function, which already yields a large fraction of the dynamical and non-dynamical electron correlation. We show that the energy dispersion of two benzene molecules in the parallel displaced geometry is significantly deeper than the face-to-face configuration. However, contrary to previous studies based on post Hartree-Fock methods, the binding energy remains weak (~ 2 kcal/mol) also in this geometry, and its value is in agreement with the most accurate and recent experimental findings.

cond-mat.other↗

arXiv2007

Exotic gapless spectrum induced by frustration in quantum antiferromagnets

We show strong numerical evidence in favor of an unexpected virtually gapless spectrum, with edge states localized at the boundaries, in frustrated spin-1/2 antiferromagnetic ladders with an odd number of legs. These features can be accurately reproduced by using a projected BCS wave function with a non-trivial pairing, that mixes even and odd reflection symmetries. This approach gives the correct classification of the excitations and provides a simple and very appealing picture of an unconventional spin-liquid phase stabilized by frustration.

cond-mat.str-el↗

arXiv2006

Ground state properties of the one dimensional Coulomb gas

We study the ground state properties of a quasi one dimensional electron gas, interacting via an effective potential with a harmonic transversal confinement and long range Coulomb tail. The exact correlation energy has been calculated for a wide range of electron densities by using the lattice regularized diffusion Monte Carlo method, which is a recent development of the standard projection Monte Carlo technique. In this case it is particularly useful as it allows to sample the exact ground state of the system, even in the low density regime when the exchange between electrons is extremely small. For different values of the width parameter b (0.1 a*_0 <= b <= 4 a*_0), we give a simple parametrization of the correlation energy, which provides an accurate local density energy functional for quasi one dimensional systems. Moreover we show that static correlations are in qualitative agreement with those obtained for the Luttinger liquid model with long range interactions.

cond-mat.str-el↗

arXiv2006

Jastrow theory of the Mott transition in bosonic Hubbard models

We show that the Mott transition occurring in bosonic Hubbard models can be successfully described by a simple variational wave function that contains all important long-wavelength correlations. Within this approach, a smooth metal-insulator transition is made possible by means of a long-range Jastrow correlation term that binds in real space density fluctuations. We find that the Mott transition has similar properties in two and three dimensions but differs in one dimension. We argue that our description of the Mott transition in terms of a binding-unbinding transition is of general validity and could also be applied to realistic electronic systems.

cond-mat.str-el↗

arXiv2006

Unconventional metal-insulator transition in two dimensions

We show, by using a correlated Jastrow wave function and a mapping onto a classical model, that the two-dimensional Mott transition in a simple half-filled one-band model can be unconventional and very similar to the binding-unbinding Kosterlitz-Thouless transition of vortices and anti-vortices, here identified by empty and doubly occupied sites. Within this framework, electrons strongly interact with collective plasmon excitations that induce anomalous critical properties on both sides of the transition. In particular, the insulating phase is characterized by a singular power law behavior in the photoemission spectrum, that can be continuously connected to the fully-projected insulating state, relevant to strongly correlated low-energy models.

cond-mat.str-el↗