arXiv subjects

Stefano Evangelisti

Publications and source records attributed to Stefano Evangelisti.

At least 19 recordsLinked to original sources

arXiv2025

Quantum chemistry for solids made simple on the Clifford torus

We present a general theory to treat periodic solids with quantum-chemistry methods. It relies on two main developments: 1) the modeling of a solid as a Clifford torus which is a torus that is both periodic and flat and 2) the introduction of a periodic gaussian basis set that is compatible with the topology of the Clifford torus. We illustrate our approach by calculating the ground-state energy of a periodic chain of hydrogen atoms within both Hartree-Fock and coupled cluster theory. We demonstrate that our approach yields the correct ground-state energy in the thermodynamic limit by comparing it to the ground-state energy of a ring of hydrogen atoms in the same limit. Since equivalent ring-like calculations for three-dimensional solids are impossible, our approach is an excellent alternative to perform quantum-chemistry calculations of solids. Our Clifford formalism can be seamlessly combined with current implementations of quantum-chemistry methods designed for atoms and molecules to make them applicable to solids.

quant-ph↗

arXiv2024

The Emergence of the Hexagonal Lattice in Two-Dimensional Wigner Fragments

At very low density, the electrons in a uniform electron gas spontaneously break symmetry and form a crystalline lattice called a Wigner crystal. But which type of crystal will the electrons form? We report a numerical study of the density profiles of fragments of Wigner crystals from first principles. To simulate Wigner fragments we use Clifford periodic boundary conditions and a renormalized distance in the Coulomb potential. Moreover, we show that high-spin restricted open-shell Hartree-Fock theory becomes exact in the low-density limit. We are thus able to accurately capture the localisation in two-dimensional Wigner fragments with many electrons. No assumptions about the positions where the electrons will localise are made. The density profiles we obtain emerge naturally when we minimise the total energy of the system. We clearly observe the emergence of the hexagonal crystal structure which has been predicted to be ground-state structure of the two-dimensional Wigner crystal.

quant-ph↗

arXiv2023

Solution to the Thomson problem for Clifford tori with an application to Wigner crystals

In its original version, the Thomson problem consists of the search for the minimum-energy configuration of a set of point-like electrons that are confined to the surface of a two-dimensional sphere (${\cal S}^2$) that repel each other according to Coulomb's law, in which the distance is the Euclidean distance in the embedding space of the sphere, {\em i.e.}, $\mathbb{R}^3$. In this work, we consider the analogous problem where the electrons are confined to an $n$-dimensional flat Clifford torus ${\cal T}^n$ with $n = 1, 2, 3$. Since the torus ${\cal T}^n$ can be embedded in the complex manifold $\mathbb{C}^n$, we define the distance in the Coulomb law as the Euclidean distance in $\mathbb{C}^n$, in analogy to what is done for the Thomson problem on the sphere. The Thomson problem on a Clifford torus is of interest because super-cells with the topology of Clifford torus can be used to describe periodic systems such as Wigner crystals. In this work we numerically solve the Thomson problem on a square Clifford torus. To illustrate the usefulness of our approach we apply it to Wigner crystals. We demonstrate that the equilibrium configurations we obtain for a large numbers of electrons are consistent with the predicted structures of Wigner crystals. Finally, in the one-dimensional case we analytically obtain the energy spectrum and the phonon dispersion law.

cond-mat.other↗

arXiv2023

Mapping of Hückel Zigzag Carbon Nanotubes onto independent Polyene chains: application to periodic Nanotubes

The electric polarizability and the spread of the total position tensors are used to characterize the metallic vs insulator nature of large (finite) systems. Finite clusters are usually treated within the open boundary condition formalism. This introduces border effects, which prevents a fast convergence to the thermodynamic limit and which can be eliminated within the formalism of periodic boundary conditions. Recently, we have introduced an original approach to periodic boundary conditions, named Clifford Boundary Conditions. It considers a finite fragment extracted from a periodic system and the modification of its topology into that of a Clifford Torus. The quantity representing the position is modified in order to fulfill the system periodicity. In this work, we apply the formalism of Clifford Boundary Conditions to the case of Carbon Nanotubes, whose treatment results to be particularly simple for the Zigzag geometry. Indeed, we demonstrate that at the Hückel level these nanotubes, either finite or periodic, are formally equivalent to a collection of {\em non-interacting dimerized linear chains}, thus simplifying their treatment. This equivalence is used to describe some nanotube properties as the sum of the contributions of the independent chains and to identify the origin of peculiar behaviors (such as the conductivity). Indeed, if the number of hexagons along the circumference is a multiple of three a metallic behavior is found, namely a divergence of both the (per electron) polarizability and total position spread of at least one linear chain. These results are in agreement with those in the literature from Tight-Binding calculations.

cond-mat.mes-hall↗

arXiv2022

The Wigner localization of interacting electrons in a one-dimensional harmonic potential

approaches. We demonstrate that the Wigner regime can be reached using small values of the confinement parameter. To obtain physical insight in our results we analyze them with a semi-analytical model for two electrons. Thanks to electronic-structure properties such as the one-body density and the particle-hole entropy, we are able to define a path that connects the Wigner regime to the Fermi-gas regime by varying the confinement parameter. In particular, we show that the particle-hole entropy as a function of the confinement parameter smoothly connects the two regimes. Moreover, it exhibits a maximum that could be interpreted as the transition point between the localized and delocalized regimes.

cond-mat.str-el↗

arXiv2022

A unique one-body position operator for periodic systems

In this work we proof that the one-body position operator for periodic systems that we have recently proposed [Phys. Rev. B 99, 205144] is unique modulo a phase factor and an additive constant. The proof uses several general physical constraints that a periodic one-body position operator should satisfy. We show that these constraints are sufficient to uniquely define a position operator that is compatible with periodic boundary conditions.

cond-mat.other↗

arXiv2021

Wigner localization in two and three dimensions: an \emph{ab initio} approach

In this work we investigate the Wigner localization of two interacting electrons at very low density in two and three dimensions using the exact diagonalization of the many-body Hamiltonian. We use our recently developed method based on Clifford periodic boundary conditions with a renormalized distance in the Coulomb potential. To accurately represent the electronic wave function we use a regular distribution in space of gaussian-type orbitals and we take advantage of the translational symmetry of the system to efficiently calculate the electronic wave function. We are thus able to accurately describe the wave function up to very low density. We validate our approach by comparing our results to a semi-classical model that becomes exact in the low-density limit. With our approach we are able to observe the Wigner localization without ambiguity.

cond-mat.str-el↗

arXiv2021

The localization spread and polarizability of rings and periodic chains

The localization spread gives a criterion to decide between metallic versus insulating behaviour of a material. It is defined as the second moment cumulant of the many-body position operator, divided by the number of electrons. Different operators are used for systems treated with Open or Periodic Boundary Conditions. In particular, in the case of periodic systems, we use the complex-position definition, that was already used in similar contexts for the treatment of both classical and quantum situations. In this study, we show that the localization spread evaluated on a finite ring system of radius $R$ with Open Boundary Conditions leads, in the large $R$ limit, to the same formula derived by Resta et al. for 1D systems with periodic Born-von Kármán boundary conditions. A second formula, alternative to the Resta's one, is also given, based on the sum-over-state formalism, allowing for an interesting generalization to polarizability and other similar quantities.

cond-mat.other↗

arXiv2021

Clifford Boundary Conditions for Periodic Systems: the Madelung Constant of Cubic Crystals in 1, 2 and 3 Dimensions

In this work we demonstrate the robustness of a real-space approach for the treatment of infinite systems described with periodic boundary conditions that we have recently proposed [J. Phys. Chem. Lett. 17, 7090]. In our approach we extract a fragment, i.e., a supercell, out of the infinite system, and then modifying its topology into the that of a Clifford torus which is a flat, finite and border-less manifold. We then renormalize the distance between two points by defining it as the Euclidean distance in the embedding space of the Clifford torus. With our method we have been able to calculate the reference results available in the literature with a remarkable accuracy, and at a very low computational effort. In this work we show that our approach is robust with respect to the shape of the supercell. In particular, we show that the Madelung constants converge to the same values but that the convergence properties are different. Our approach scales linearly with the number of atoms. The calculation of Madelung constants only takes a few seconds on a laptop computer for a relative precision of about 10$^{-6}$.

cond-mat.mtrl-sci↗

arXiv2021

Accurate ground-state energies of Wigner crystals from a simple real-space approach

We propose a simple and efficient real-space approach for the calculation of the ground-state energies of Wigner crystals in 1, 2, and 3 dimensions. To be precise, we calculate the first two terms in the asymptotic expansion of the total energy per electron which correspond to the classical energy and the harmonic correction due to the zero-point motion of the Wigner crystals, respectively. Our approach employs Clifford periodic boundary conditions to simulate the infinite electron gas and a renormalized distance to evaluate the Coulomb potential. This allows us to calculate the energies unambiguously and with a higher precision than those reported in the literature. Our results are in agreement with the literature values with the exception of harmonic correction of the 2-dimensional Wigner crystal for which we find a significant difference. Although we focus on the ground state, i.e., the triangular lattice and the body-centered cubic lattice, in two and three dimensions, respectively, we also report the classical energies of several other common lattice structures.

cond-mat.str-el↗

arXiv2020

Clifford boundary conditions: a simple direct-sum evaluation of Madelung constants

We propose a simple direct-sum method for the efficient evaluation of lattice sums in periodic solids. It consists of two main principles: i) the creation of a supercell that has the topology of a Clifford torus, which is a flat, finite and border-less manifold; ii) the renormalization of the distance between two points on the Clifford torus by defining it as the Euclidean distance in the embedding space of the Clifford torus. Our approach does not require any integral transformations nor any renormalization of the charges. We illustrate our approach by applying it to the calculation of the Madelung constants of ionic crystals. We show that the convergence towards the system of infinite size is monotonic, which allows for a straightforward extrapolation of the Madelung constant. We are able to recover the Madelung constants with a remarkable accuracy, and at an almost negligible computational cost, i.e., a few seconds on a laptop computer.

physics.comp-ph↗

arXiv2019

A Wigner molecule at extremely low densities: a numerically exact study

In this work we investigate Wigner localization at very low densities by means of the exact diagonalization of the Hamiltonian. This yields numerically exact results. In particular, we study a quasi-one-dimensional system of two electrons that are confined to a ring by three-dimensional gaussians placed along the ring perimeter. To characterize the Wigner localization we study several appropriate observables, namely the two-body reduced density matrix, the localization tensor and the particle-hole entropy. We show that the localization tensor is the most promising quantity to study Wigner localization since it accurately captures the transition from the delocalized to the localized state and it can be applied to systems of all sizes.

cond-mat.str-el↗

arXiv2018

A simple position operator for periodic systems

We present a position operator that is compatible with periodic boundary conditions (PBC). It is a one-body operator that can be applied in calculations of correlated materials by simply replacing the traditional position vector by the new definition. We show that it satisfies important fundamental as well as practical constraints. To illustrate the usefulness of the PBC position operator we apply it to the localization tensor, a key quantity that is able to differentiate metallic from insulating states. In particular, we show that the localization tensor given in terms of the PBC position operator yields the correct expression in the thermodynamic limit. Moreover, we show that it correctly distinguishes between finite precursors of metals and insulators.

cond-mat.other↗

arXiv2013

Modular invariance in the gapped XYZ spin 1/2 chain

We show that the elliptic parametrization of the coupling constants of the quantum XYZ spin chain can be analytically extended outside of their natural domain, to cover the whole phase diagram of the model, which is composed of 12 adjacent regions, related to one another by a spin rotation. This extension is based on the modular properties of the elliptic functions and we show how rotations in parameter space correspond to the double covering PGL(2,Z)of the modular group, implying that the partition function of the XYZ chain is invariant under this group in parameter space, in the same way as a Conformal Field Theory partition function is invariant under the modular group acting in real space. The encoding of the symmetries of the model into the modular properties of the partition function could shed light on the general structure of integrable models.

cond-mat.str-el↗

arXiv2013

Quantum Correlations in Field Theory and Integrable Systems

In this PhD thesis we investigate some properties of one-dimensional quantum systems, focusing on two important aspects of integrable models: Their entanglement properties at equilibrium and their dynamical correlators after a quantum quench. The first part of the thesis will therefore be devoted to the study of the entanglement entropy in one-dimensional integrable systems, with a special focus on the XYZ spin-1/2 chain, which, in addition to being integrable, is also an interacting theory with non perturbative solutions. We derive its bipartite Renyi entropies in the thermodynamic limit and its behaviour in different phases and for different values of the mass-gap is analysed, both analytically and numerically. In particular it is worth mentioning that the numerical analysis of the entropies of the XYZ model presented in this dissertation has never been published in literature. In the second part of the thesis we study the dynamics of correlators after a quantum quench, preparing the system in a squeezed coherent initial state. The emphasis will be on the Transverse Field Ising Chain and the O(3) non-linear sigma model, the latter studied by means of the semi-classical theory, the former by a form-factor approach. Moreover in the last chapter we outline a general result about the dynamics of correlation functions of local observables after a quantum quench. In particular we show that if there are not long-range interactions in the final Hamiltonian, then the dynamics of the model at long times (non equal- time correlations) is described by the same statistical ensemble that describes its statical properties (equal-time correlations). For the Transverse Field Ising Chain this result means that its dynamics is described by a Generalized Gibbs Ensemble.

cond-mat.stat-mech↗

arXiv2013

Semi-classical theory for quantum quenches in the O(3) non-linear sigma model

We use the semi-classical approach to study the non-equilibrium dynamics of the O(3) non-linear sigma model. For a class of quenches defined in the text, we obtain the order parameter dynamical correlator in the thermodynamic limit. In particular we predict quench-dependent relaxation times and correlation lengths. The approach developed for the O(3) non-linear sigma model can also be applied to the transverse field Ising chain, where the semi-classical results can be directly compared to both the exact and the numerical ones, revealing the limits of the method.

cond-mat.stat-mech↗

arXiv2012

Dynamical Correlations after a Quantum Quench

In many integrable models static (equal time) correlation functions of local observables after a quantum quench relax to stationary values, which are described by a generalized Gibbs ensemble (GGE). Here we establish that the same holds true for dynamic (non equal time) correlation functions. More generally we show that in the absence of long-range interactions in the final Hamiltonian, the dynamics is determined by the same ensemble that describes static correlations. When the latter is a GGE the basic form of the fluctuation dissipation theorem holds, although the absorption and emission spectra are not simply related as in the thermal case. For quenches in the transverse field Ising chain (TFIC) we derive explicit expressions for the time evolution of dynamic order parameter correlators after a quench.

cond-mat.stat-mech↗

arXiv2012

Exact entanglement entropy of the XYZ model and its sine-Gordon limit

We obtain the exact expression for the Von Neumann entropy for an infinite bipartition of the XYZ model, by connecting its reduced density matrix to the corner transfer matrix of the eight vertex model. Then we consider the anisotropic scaling limit of the XYZ chain that yields the 1+1 dimensional sine-Gordon model. We present the formula for the entanglement entropy of the latter, which has the structure of a dominant logarithmic term plus a constant, in agreement with what is generally expected for a massive quantum field theory.

hep-th↗