A regular fast multipole method for geometric numerical integrations of Hamiltonian systems

The Fast Multipole Method (FMM) has been widely developed and studied for the evaluation of Coulomb energy and Coulomb forces. A major problem occurs when the FMM is applied to approximate the Coulomb energy and Coulomb energy gradient within geometric numerical integrations of Hamiltonian systems considered for solving astronomy or molecular-dynamics problems: The FMM approximation involves an approximated potential which is not regular, implying a loss of the preservation of the Hamiltonian of the system. In this paper, we present a regularization of the Fast Multipole Method in order to recover the invariance of energy. Numerical tests are given on a toy problem to confirm the gain of such a regularization of the fast method.     

Peculiarities of the electron energy spectrum in the Coulomb field of a superheavy nucleus

We consider the peculiarities of the electron energy spectrum in the Coulomb field of a superheavy nucleus and discuss the long history of an incorrect interpretation of this problem in the case of a pointlike nucleus and its current correct solution. We consider the spectral problem in the case of a regularized Coulomb potential. For some special regularizations, we derive an exact equation for the point spectrum in the energy interval (-m,m) and find some of its solutions numerically. We also derive an exact equation for charges yielding bound states with the energy E = -m; some call them supercritical charges. We show the existence of an infinite number of such charges. Their existence does not mean that the oneparticle relativistic quantum mechanics based on the Dirac Hamiltonian with the Coulomb field of such charges is mathematically inconsistent, although it is physically unacceptable because the spectrum of the Hamiltonian is unbounded from below. The question of constructing a consistent nonperturbative second-quantized theory remains open, and the consequences of the existence of supercritical charges from the standpoint of the possibility of constructing such a theory also remain unclear.     

Effective Models for Excitons in Carbon Nanotubes

We analyse the low lying spectrum of a model of excitons in carbon nanotubes. Consider two particles with opposite charges and a Coulomb self-interaction, placed on an infinitely long cylinder. If the cylinder radius becomes small, the low lying spectrum of their relative motion is well described by a one-dimensional effective Hamiltonian which is exactly solvable. Submitted: February 2, 2006; Accepted: March 24, 2006     

Coulomb Gas Representation for Rational Solutions of the Painlevé Equations

We consider rational solutions for a number of dynamic systems of the type of the nonlinear Schrödinger equation, in particular, the Levi system. We derive the equations for the dynamics of poles and Bäcklund transformations for these solutions. We show that these solutions can be reduced to rational solutions of the Painlevé IV equation, with the equations for the pole dynamics becoming the stationary equations for the two-dimensional Coulomb gas in a parabolic potential. The corresponding Coulomb systems are derived for the Painlevé II–VI equations. Using the Hamiltonian formalism, we construct the spin representation of the Painlevé equations.     

Spectral analysis of pseudodifferential operators

The subject of this paper is the spectral analysis of pseudodifferential operators in the framework of perturbation theory. We build up a closed extension (the closure, or the Friedrichs extension) of the perturbed operator. We also prove Weyl-type theorems on the invariance of the essential spectrum of the unperturbed operator. In the case when the perturbed operator is symmetric we obtain a self-adjoint extension. Finally, we consider the case of the relativistic, spin-zero Hamiltonian, with a large class of interactions containing both local potentials, like the Coulomb and Yukawa, and nonlocal ones.     

Spectral theory of time-periodic many-body systems

We study the spectrum of the monodromy operator for an N-body quantum system in a time-periodic external field with time-mean equal to zero. This includes AC-Stark and circularly polarized fields, and pair potentials with a local singularity up to (and including) the Coulomb singularity. In the framework of Floquet theory we prove a local commutator estimate and use it to prove a Limiting Absorption Principle for the Floquet Hamiltonian as well as exponential decay estimates on non-threshold eigenfunctions. These two results are then used to obtain a second-order perturbation theory for embedded eigenvalues. The principal tool is a new extended Mourre theory.     

On the Positivity of the Jansen-Heß Operator for Arbitrary Mass

The Jansen-Heß operator is an approximate (pseudo-)relativistic no-pair Hamiltonian in the Furry picture which is used in the physics literature to describe heavy atoms. Within the single-particle Coulomb model we prove that their energy, and thus the resulting self-adjoint operator and its spectrum, is positive for $ Z \leq 114 $. Communicated by Rafael D. Benguria submitted 14/04/03, accepted: 03/06/03     

The Possibility of Forming Coupled Pairs in the Periodic Anderson Model

We investigate the generalized periodic Anderson model describing two groups of strongly correlated (d- and f-) electrons with local hybridization of states and d-electron hopping between lattice sites from the standpoint of the possible appearance of coupled electron pairs in it. The atomic limit of this model admits an exact solution based on the canonical transformation method. The renormalized energy spectrum of the local model is divided into low- and high-energy parts separated by an interval of the order of the Coulomb electron-repulsion energy. The projection of the Hamiltonian on the states in the low-energy part of the spectrum leads to pair-interaction terms appearing for electrons belonging to d- and f-orbitals and to their possible tunneling between these orbitals. In this case, the terms in the Hamiltonian that are due to ion energies and electron hopping are strongly correlated and can be realized only between states that are not twice occupied. The resulting Hamiltonian no longer involves strong couplings, which are suppressed by quantum fluctuations of state hybridization. After linearizing this Hamiltonian in the mean-field approximation, we find the quasiparticle energy spectrum and outline a method for attaining self-consistency of the order parameters of the superconducting phase. For simplicity, we perform all calculations for a symmetric Anderson model in which the energies of twice occupied d- and f-orbitals are assumed to be the same.     

Schr?dinger and Dirac particles in quasi-one-dimensional systems with a Coulomb interaction

We consider specific features and principal distinctions in the behavior of the energy spectra of Schr?dinger and Dirac particles in the regularized ??Coulomb?? potential V_??(z) = ?q/(|z|+??) as functions of the cutoff parameter ?? in 1+1 dimensions. We show that the discrete spectrum becomes a quasiperiodic function of ?? for ?? ? 1 in such a one-dimensional ??hydrogen atom?? in the relativistic case. This effect is nonanalytically dependent on the coupling constant and has no nonrelativistic analogue in this case. This property of the Dirac spectral problem explicitly demonstrates the presence of a physically informative energy spectrum for an arbitrarily small ?? > 0, but also the absence of a regular limit transition ?? ?? 0 for all nonzero q. We also show that the three-dimensional Coulomb problem has a similar property of quasiperiodicity with respect to the cutoff parameter for q = Z?? > 1, i.e., in the case where the domain of the Dirac Hamiltonian with the nonregularized potential must be especially refined by specifying boundary conditions as r ?? 0 or by using other methods.     

Higher‐Dimensional Coulomb Gases and Renormalized Energy Functionals

We consider a classical system of n charged particles in an external confining potential in any dimension d ≥ 2. The particles interact via pairwise repulsive Coulomb forces and the coupling parameter is of order n^?1 (mean‐field scaling). By a suitable splitting of the Hamiltonian, we extract the next‐to‐leading‐order term in the ground state energy beyond the mean‐field limit. We show that this next order term, which characterizes the fluctuations of the system, is governed by a new “renormalized energy” functional providing a way to compute the total Coulomb energy of a jellium (i.e., an infinite set of point charges screened by a uniform neutralizing background) in any dimension. The renormalization that cuts out the infinite part of the energy is achieved by smearing out the point charges at a small scale, as in Onsager's lemma. We obtain consequences for the statistical mechanics of the Coulomb gas: next‐to‐leading‐order asymptotic expansion of the free energy or partition function, characterizations of the Gibbs measures, estimates on the local charge fluctuations, and factorization estimates for reduced densities. This extends results of Sandier and Serfaty to dimension higher than 2 by an alternative approach. © 2016 Wiley Periodicals, Inc.     

Effective interactions in the periodic Anderson model in the regime of mixed valency with strong correlations

For the periodic Anderson model in the strong correlation regime, we construct the effective Hamiltonian H _eff up to terms of the fourth order in the parameter V/U, where V is the hybridization interaction intensity and U is the intra-atom Coulomb repulsion strength. This Hamiltonian contains interactions inducing both magnetic ordering and Cooper instability under conditions of a mixed valency of rare-earth ions. Based on numerical calculations, we obtain information about the dependences of the effective interaction parameters on the distance between crystal lattice sites. We demonstrate that realizing exchange interactions corresponds to a strongly frustrated system of localized spin moments and facilitates the suppression of the antiferromagnetic order parameter with a possible transition to the state of a quantum spin liquid. It is essential that among the terms in H _eff inducing the transition to the superconductivity phase, there are terms resulting in the d-type symmetry of the superconductivity order parameter; such a symmetry is realized in many heavy-fermion compounds. __________ Translated from Teoreticheskaya i Matematicheskaya Fizika, Vol. 157, No. 2, pp. 235–249, November, 2008.     

Explicit Green operators for quantum mechanical Hamiltonians. I. The hydrogen atom

We study a new approach to determine the asymptotic behaviour of quantum many-particle systems near coalescence points of particles which interact via singular Coulomb potentials. This problem is of fundamental interest in electronic structure theory in order to establish accurate and efficient models for numerical simulations. Within our approach, coalescence points of particles are treated as embedded geometric singularities in the configuration space of electrons. Based on a general singular pseudo-differential calculus, we provide a recursive scheme for the calculation of the parametrix and corresponding Green operator of a nonrelativistic Hamiltonian. In our singular calculus, the Green operator encodes all the asymptotic information of the eigenfunctions. Explicit calculations and an asymptotic representation for the Green operator of the hydrogen atom and isoelectronic ions are presented.     

Spectra of Hamiltonians of molecule pseudorelativistic electrons in spaces of functions with permutational and point symmetry

We study the spectral properties of the Hamiltonian H _n of n pseudorelativistic electrons in the Coulomb field of k fixed nuclei in spaces of functions having arbitrary given types of permutational and point symmetry. For this operator, we establish the location of the essential spectrum, obtain two-sided estimates of the discrete spectrum counting function in terms of the counting functions of the discrete spectrum of some two-particle nonrelativistic operators, and find the leading term of the spectral asymptotics.     

The mean-field approximation in quantum electrodynamics: The no-photon case

We study the mean-field approximation of quantum electrodynamics (QED) by means of a thermodynamic limit. The QED Hamiltonian is written in Coulomb gauge and does not contain any normal ordering or choice of bare electron/positron subspaces. Neglecting photons, we properly define this Hamiltonian in a finite box [−L/2; L/2)³, with periodic boundary conditions and an ultraviolet cutoff λ. We then study the limit of the ground state (i.e., the vacuum) energy and of the minimizers as L goes to infinity, in the Hartree-Fock approximation. In the case with no external field, we prove that the energy per volume converges and obtain in the limit a translation-invariant projector describing the free Hartree-Fock vacuum. We also define the energy per unit volume of translation-invariant states and prove that the free vacuum is the unique minimizer of this energy. In the presence of an external field, we prove that the difference between the minimum energy and the energy of the free vacuum converges as L goes to infinity. We obtain in the limit the so-called Bogoliubov-Dirac-Fock functional. The Hartree-Fock (polarized) vacuum is a Hilbert-Schmidt perturbation of the free vacuum and it minimizes the Bogoliubov-Dirac-Fock energy. © 2006 Wiley Periodicals, Inc.     

Bogoliubov Spectrum of Interacting Bose Gases

We study the large‐N limit of a system of N bosons interacting with a potential of intensity 1/N. When the ground state energy is to the first order given by Hartree's theory, we study the next order, predicted by Bogoliubov's theory. We show the convergence of the lower eigenvalues and eigenfunctions towards that of the Bogoliubov Hamiltonian (up to a convenient unitary transform). We also prove the convergence of the free energy when the system is sufficiently trapped. Our results are valid in an abstract setting, our main assumptions being that the Hartree ground state is unique and nondegenerate, and that there is complete Bose‐Einstein condensation on this state. Using our method we then treat two applications: atoms with “bosonic” electrons on one hand, and trapped two‐dimensional and three‐dimensional Coulomb gases on the other hand. © 2015 Wiley Periodicals, Inc.     

Two-dimensional Coulomb scattering of a quantum particle: Construction of radial wave functions

We prove that radial wave functions of a charged quantum particle moving in a two-dimensional plane of the three-dimensional coordinate space and scattering by a Coulomb center at rest in the same plane are governed by the Coulomb equation with a half-integer index. We investigate the structure of these functions and consider three physically interesting limits: the non-Coulomb limit and high- and low-energy limits. We explicate the basic differences between two- and three-dimensional Coulomb scattering.     

Pairs of edge disjoint Hamiltonian circuits in 5-connected planar graphs

Summary A variety of examples of 4-connected 4-regular graphs with no pair of disjoint Hamiltonian circuits were constructed in response to Nash-Williams conjecture that every 4-connected 4-regular graph is Hamiltonian and also admits a pair of edge-disjoint Hamiltonian circuits. Nash-Williams's problem is especially interesting for planar graphs since 4-connected planar graphs are Hamiltonian. Examples of 4-connected 4-regular planar graphs in which every pair of Hamiltonian circuits have edges in common are included in the above mentioned examples.B. Grünbaum asked whether 5-connected planar graphs always admit a pair of disjoint Hamiltonian circuits. In this paper we introduce a technique that enables us to construct infinitely many examples of 5-connected planar graphs, 5-regular and non regular, in which every pair of Hamiltonian circuits have edges in common.     

Derivation of Korteweg‐de Vries flow equations from fourth order nonlinear Schrödinger equation

We perform a multiple scale analysis on the fourth order nonlinear Schrödinger equation in the Hamiltonian form together with the Hamiltonian function. We derive, as amplitude equations, Korteweg‐de Vries flow equations in the bi‐Hamiltonian form with the corresponding Hamiltonian functions. Copyright © 2013 John Wiley & Sons, Ltd.