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arXiv:1103.1862 · The Journal of Chemical Physics

Scaling behavior of quantum nanosystems: Emergence of quasi-particles, collective modes, and mixed exchange symmetry states

Z. Shreif, P. Ortoleva

Published Mar 9, 2011• 9 citations
arXivHTMLPDF

Abstract

Examples of quantum nanosystems are graphene nanoribbons, molecular wires, and superconducting nanoparticles. The objective of the multiscale theory presented here is to provide a new perspective on the coupling of processes across scales in space and time underlying the dynamics of these systems. The long range objective for this multiscale approach is to serve as an efficient computational algorithm. Long space-time dynamics is derived using a perturbation expansion in the ratio ɛ of the nearest-neighbor distance to a nanometer-scale characteristic length and a theorem on the equivalence of long time-averages and expectation values. This dynamics is shown to satisfy a coarse-grained wave equation (CGWE) which takes a Schrödinger-like form with modified masses and interactions. The scaling of space and time is determined by the orders of magnitude of various contributions to the N-body potential. If the spatial scale of the coarse-graining is too large, the CGWE would imply an unbounded growth of gradients; if it is too short, the system's size would display uncontrolled growth inappropriate for the bound states of interest, i.e., collective motion or migration within a stable nanoassembly. The balance of these two extremes removes arbitrariness in the choice of the scaling of space-time. Since the long-scale dynamics of each Fermion involves its interaction with many others, we hypothesize that the solutions of the CGWE have mean-field character to good approximation, i.e., can be factorized into single-particle functions. This leads to a coarse-grained mean-field approximation that is distinct in character from traditional Hartree-Fock theory. A variational principle is used to derive equations for the single-particle functions. This theme is developed and used to derive an equation for low-lying disturbances from the ground state corresponding to long wavelength density disturbances or long-scale migration. An algorithm for the efficient simulation of quantum nanosystems is suggested.

DOI
10.1063/1.3560450

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Examples of quantum nanosystems are graphene nanoribbons, molecular wires, and superconducting nanoparticles. The objective of the multiscale theory presented here is to provide a new perspective on the coupling of processes across scales in space and time underlying the dynamics of these systems. The long range objective for this multiscale approach is to serve as an efficient computational algorithm. Long space-time dynamics is derived using a perturbation expansion in the ratio ɛ of the nearest-neighbor distance to a nanometer-scale characteristic length and a theorem on the equivalence of long time-averages and expectation values. This dynamics is shown to satisfy a coarse-grained wave equation (CGWE) which takes a Schrödinger-like form with modified masses and interactions. The scaling of space and time is determined by the orders of magnitude of various contributions to the N-body potential. If the spatial scale of the coarse-graining is too large, the CGWE would imply an unbounded growth of gradients; if it is too short, the system's size would display uncontrolled growth inappropriate for the bound states of interest, i.e., collective motion or migration within a stable nanoassembly. The balance of these two extremes removes arbitrariness in the choice of the scaling of space-time. Since the long-scale dynamics of each Fermion involves its interaction with many others, we hypothesize that the solutions of the CGWE have mean-field character to good approximation, i.e., can be factorized into single-particle functions. This leads to a coarse-grained mean-field approximation that is distinct in character from traditional Hartree-Fock theory. A variational principle is used to derive equations for the single-particle functions. This theme is developed and used to derive an equation for low-lying disturbances from the ground state corresponding to long wavelength density disturbances or long-scale migration. An algorithm for the efficient simulation of quantum nanosystems is suggested.
A quantum nanosystem (such as a quantum dot, nanowire, superconducting nanoparticle, or superfluid nanodroplet) involves widely separated characteristic lengths. These lengths range from the average nearest-neighbor distance between the constituent fermions or bosons, or the lattice spacing for a conducting metal, to the overall size of the quantum nanosystem (QN). This suggests the wave function has related distinct dependencies on the positions of the constituent fermions and bosons. We show how the separation of scales can be used to generate a multiscale perturbation scheme for solving the wave equation. Results for electrons or other fermions show that, to lowest order, the wave function factorizes into an antisymmetric (fermion) part and a symmetric (bosonlike) part. The former manifests the short-range/exclusion-principle behavior, while the latter corresponds to collective behaviors, such as plasmons, which have a boson character. When the constituents are bosons, multiscale analysis shows that, to lowest order, the wave function can also factorize into short- and long-scale parts. However, to ensure that the product wave function has overall symmetric particle label exchange behavior, there could, in principle, be states of the boson nanosystem where both the short- and long-scale factors are either boson- or fermionlike; the latter "dual fermion" states are, due to their exclusion-principle-like character, of high energy (i.e., single particle states cannot be multiply occupied). The multiscale perturbation analysis is used to argue for the existence of a coarse-grained wave equation for bosonlike collective behaviors. Quasiparticles, with effective mass and interactions, emerge naturally as consequences of the long-scale dynamics of the constituent particles. The multiscale framework holds promise for facilitating QN computer simulations and novel approximation schemes.
Boson droplets (i.e., dense assemblies of bosons at low temperature) are shown to mask a significant amount of single-particle behavior and to manifest collective, droplet-wide excitations. To investigate the balance between single-particle and collective behavior, solutions to the wave equation for a finite size Bose system are constructed in the limit where the ratio $\ensuremath{\epsilon}$ of the average nearest-neighbor boson distance to the size of the droplet or the wavelength of density disturbances is small. In this limit, the lowest order wave function varies smoothly across the system, i.e., is devoid of structure on the scale of the average nearest-neighbor distance. The amplitude of short range structure in the wave function is shown to vanish as a power of $\ensuremath{\epsilon}$ when the interatomic forces are relatively weak. However, there is residual short range structure that increases with the strength of interatomic forces. While the multiscale approach is applied to boson droplets, the methodology is applicable to any finite size Bose system and is shown to be more direct than field theoretic methods. Conclusions for 4He^{4}\mathrm{He}4He nanodroplets are drawn.
The behavior of long space-time excitations in many-electron systems with ground state degeneracy is explored via multiscale analysis. The analysis starts with an ansatz for the wave function's dual dependence on the N-electron configuration (i.e., both by direct means and by indirect means via a set of order parameters). It is shown that a Dirac-like equation form of the wave equation emerges in the limit where the ratio epsilon (of the average nearest-neighbor distance to the characteristic length of the long-scale phenomenon of interest) is small. Examples of the long scale are the size of a quantum dot, nanotube, or wavelength of a density disturbance. The velocities in the Dirac-like equation are the transition moments of the single-particle momentum operator connecting degenerate ground states. While detailed band structure and the independent quasi-particle picture could underlie the behavior of some systems (as commonly suggested for graphene), the present scaling law results show it is not necessarily the only explanation. Rather, it can follow from the scaling properties of low-lying, long spatial scale excitations and ground state degeneracy, even in strongly interacting systems. The generality of our findings suggests graphene may be just one of many examples of Dirac-like equation behavior. A preliminary validation of our quantum scaling law for molecular arrays is presented. As our scaling law constitutes a coarse-grained wave equation, path integral or other methods derived from it hold great promise for calibration-free, long-time simulation of many-particle quantum systems.
A numerically implementable multi-scale many-body approach to strongly correlated electron systems is introduced. An extension to quantum cluster methods, it approximates correlations on any given length-scale commensurate with the strength of the correlations on the respective scale. Short length-scales are treated explicitly, long ones are addressed at a dynamical mean-field level and intermediate length-regime correlations are assumed to be weak and are approximated diagrammatically. To illustrate and test this method, we apply it to the one-dimensional Hubbard model. The resulting multi-scale self-energy provides a very good quantitative agreement with substantially more numerically expensive, explicit quantum Monte Carlo calculations.
This thesis is about the derivation of effective mean field equations and their next-order corrections starting from nonrelativistic many-body quantum theory. Mean field equations provide an approximate ansatz for the description of interacting many-particle systems. In this ansatz the interaction between the particles is replaced by a self-consistent external potential leading to an effective one-body description of the many-particle system. Next-order corrections provide an approximation which goes one step further and tries to capture also subleading effects that are not resolved by the mean field ansatz. We present mathematical proofs for the validity of such effective theories for different models that are motivated, e.g., from the theory of ultracold atoms (the bosonic Hartree equation and the corresponding Bogoliubov theory) and from plasma physics (the motion of a tracer particle through a degenerate and dense electron gas). Starting from a many-body Schrödinger equation, our goal is to show that the solutions converge in a particular limit to the solutions to an effective mean field equation and its next-order corrections. After a short introduction and a summary in Chapter one, we present the main part of this work in three self-contained chapters. In Chapter two we analyze the dynamics of a large number N of nonrelativistic bosons in the weak coupling limit, i.e., for a coupling constant g_N=1/N. It is well known that in the limit of infinite particle number, the Hartree equation emerges as an effective one-particle theory of the Bose gas. This is closely related to the remarkable physical phenomenon of Bose-Einstein condensation at low temperature, namely that the majority of particles in a Bose gas occupies the same copy of a single one-particle quantum state. Our emphasis lies in the description of the few particles that fluctuate around the Bose-Einstein condensate. We show convergence of the fully interacting dynamics to an auxiliary time evolution in the norm of the N-particle space. This result allows us to prove several other assertions. Among other things, it is used to derive the Hartree equation with optimal speed of convergence 1/N for initial states that are close to ground states of interacting systems and also to prove convergence of the N-particle solution towards a time evolution obtained from the Bogoliubov Hamiltonian on Fock space. Chapter three is about the low energy properties of the weakly interacting homogeneous Bose gas. Here, we derive a novel estimate for low energy eigenfunctions stating that the probability for finding lll particles out of their total number N not in the condensate is exponentially small in the number lll. Using this bound, we then prove that the ground state wave function of the microscopic model satisfies certain quasifree type properties. The exponential decay is moreover used to provide an alternative proof for the validity of Bogoliubov's approximation for the low-lying energy eigenvalues. Bogoliubov theory states that the excitation energies of the Bose gas are given by excitations of free quasiparticles obeying an effective energy-momentum dispersion relation which is linear for small momentum. The linearity of the effective dispersion relation is an essential ingredient for the explanation of the superfluid character of the Bose gas. In Chapter four we study the time evolution of a single particle coupled through a pair potential to a dense and homogeneous ideal Fermi gas in two spatial dimensions. This type of model is well known in plasma physics where it is used to describe the energy loss of ions moving through a dense and degenerate electron gas. We analyze the model for a coupling parameter g=1 and prove closeness of the time evolution to an effective dynamics for large densities of the gas and for long time scales of the order of some power of the density. The effective dynamics is generated by the free Hamiltonian with a large but constant energy shift. To leading order, this energy shift is given by the spatially homogeneous mean field potential produced by the gas particles, whereas at next-to-leading order, one has to consider an additional correction to the mean field energy which is due to so-called recollision processes.