Range Of Interaction Potential Research Articles

A time-dependent quantum wavepacket method on stair-shaped grids for reactive scattering using the hyperspherical coordinates

Development of efficient numerical methods for quantum reactive scattering process by using time-dependent quantum wavepacket method is always necessary in the field of quantum chemistry, due to the complexity of the system, and the large computational efforts required. To perform quantum reactive scattering calculation in hyperspherical coordinates, as the hyper-radial (ρ) increases, the potential well along the angular degree of the freedom (χ) becomes narrower and narrower, which thus requires denser and denser grid points for well describing the diatomic vibrational motion. This makes the time dependent wavepacket packet calculations prohibitively difficult using hyperspherical coordinate when the reaction involves long range interaction potential or requires long absorption potential. In this study, we developed a stair-shaped grid based quantum wavepacket method to overcome this difficulty. In this method, the hyper-radial is partitioned into multidomains in the form of a stair-shape. In each domain, different grid point numbers could be applied for the angular degree of the freedom (χ). In this way, the computational effort could be saved. For numerical example, the stair-shaped grid based quantum wavepacket method is applied to compute the total reaction probability of the F+HCl (v0,j0)→ HF+Cl reaction , which involves long range interaction potential. The results are compared with those calculated with the reactant coordinate-based (RCB) Jacobi coordinate and Interaction Asymptotic Region Decomposition (IARD) method.

Measurement of Rb-Rb van der Waals coefficient via quantum diffractive universality

Collisions between trapped atoms or trapped molecules with room temperature particles in the surrounding vacuum induce loss of the trapped population at a rate proportional to the density of the background gas particles. The total velocity-averaged loss rate coefficient $\langle \sigma_\mathrm{tot} v \rangle$ for such collisions and the variation of the loss rate with trap depth has been shown to depend only on the long range interaction potential between the collision partners. This collision universality was previously used to realize a self-calibrating, atom-based, primary pressure standard and was validated by indirect comparison with an orifice flow standard. Here, we use collision universality to measure $\langle \sigma_\mathrm{tot} v \rangle = 6.44(11)(5) \times 10^{-15}~\rm{m^3/s}$ for Rb-Rb collisions and deduce the corresponding $C_6 = 4688(198)(95)~E_ha_0^6$, in excellent agreement with predictions based upon $\textit{ab initio}$ calculated and previously measured $C_6$ values.

Block-diagonalization of infinite-volume lattice Hamiltonians with unbounded interactions

In this paper we extend the local iterative Lie-Schwinger block-diagonalization method – introduced in [8] for quantum lattice systems with bounded interactions in arbitrary dimension– to systems with unbounded interactions, i.e., systems of bosons. We study Hamiltonians that can be written as the sum of a gapped operator consisting of a sum of on-site terms and a perturbation given by relatively bounded (but unbounded) interaction potentials of short range multiplied by a real coupling constant t. For sufficiently small values of |t|independent of the size of the lattice, we prove that the spectral gap above the ground-state energy of such Hamiltonians remains strictly positive.As in [8], we iteratively construct a sequence of local block-diagonalization steps based on unitary conjugations of the original Hamiltonian and inspired by the Lie-Schwinger procedure. To control the supports of the effective potentials generated in the course of our block-diagonalization steps, we use methods introduced in [8] for Hamiltonians with bounded interactions potentials. However, due to the unboundedness of the interaction potentials, weighted operator norms must be introduced, and some of the steps of the inductive proof by which we control the weighted norms of the effective potentials require special care to cope with matrix elements of unbounded operators.We stress that no “large-field problems” appear in our construction. In this respect our operator methods turn out to be an efficient tool to separate the low-energy spectral region of the Hamiltonian from other spectral regions, where the unbounded nature of the interaction potentials would become manifest.

Local iterative block-diagonalization of gapped Hamiltonians: A new tool in singular perturbation theory

In this paper, the local iterative Lie–Schwinger block-diagonalization method, introduced and developed in our previous work for quantum chains, is extended to higher-dimensional quantum lattice systems with Hamiltonians that can be written as the sum of an unperturbed gapped operator, consisting of a sum of on-site terms, and a perturbation, consisting of bounded interaction potentials of short range multiplied by a real coupling constant t. Our goal is to prove that the spectral gap above the ground-state energy of such Hamiltonians persists for sufficiently small values of |t|, independently of the size of the lattice. New ideas and concepts are necessary to extend our method to systems in dimension d > 1: As in our earlier work, a sequence of local block-diagonalization steps based on judiciously chosen unitary conjugations of the original Hamiltonian is introduced. The supports of effective interaction potentials generated in the course of these block-diagonalization steps can be identified with what we call minimal rectangles contained in the lattice, a concept that serves to tackle combinatorial problems that arise in the course of iterating the block-diagonalization steps. For a given minimal rectangle, control of the effective interaction potentials generated in each block-diagonalization step with support in the given rectangle is achieved by exploiting a variety of rather subtle mechanisms, which include, for example, the use of weighted sums of paths consisting of overlapping rectangles and of large denominators, expressed in terms of sums of orthogonal projections, which serve to control analogous sums of projections in the numerators resulting from the unitary conjugations of the interaction potential terms involved in the local block-diagonalization step.

The validity of the local density approximation for smooth short range interaction potentials

In the full quantum theory, the energy of a many-body quantum system with a given one-body density is described by the Levy–Lieb functional. It is exact but very complicated to compute. For practical computations, it is useful to introduce the local density approximation that is based on the local energy of constant densities. The aim of this paper is to make a rigorous connection between the Levy–Lieb functional theory and the local density approximation. Our justification is valid for fermionic systems with a general class of smooth short range interaction potentials, in the regime of slowly varying densities. We follow a general approach developed by Lewin, Lieb, and Seiringer for Coulomb potential [M. Lewin et al., Pure Appl. Anal. 2(1), 35–73 (2020)] but avoid using any special properties of the potential including the scaling property and screening effects for the localization of the energy.

The Hartree and Vlasov equations at positive density

We consider the nonlinear Hartree and Vlasov equations around a translation-invariant (homogeneous) stationary state in infinite volume, for a short range interaction potential. For both models, we consider time-dependent solutions which have a finite relative energy with respect to the reference translation-invariant state. We prove the convergence of the Hartree solutions to the Vlasov ones in a semi-classical limit and obtain as a by-product global well-posedness of the Vlasov equation in the (relative) energy space.

Decorrelation of a class of Gibbs particle processes and asymptotic properties of U-statistics

AbstractWe study a stationary Gibbs particle process with deterministically bounded particles on Euclidean space defined in terms of an activity parameter and non-negative interaction potentials of finite range. Using disagreement percolation, we prove exponential decay of the correlation functions, provided a dominating Boolean model is subcritical. We also prove this property for the weighted moments of a U-statistic of the process. Under the assumption of a suitable lower bound on the variance, this implies a central limit theorem for such U-statistics of the Gibbs particle process. A by-product of our approach is a new uniqueness result for Gibbs particle processes.

Emergence of Haldane Pseudo-Potentials in Systems with Short-Range Interactions

In the setting of the fractional quantum Hall effect we study the effects of strong, repulsive two-body interaction potentials of short range. We prove that Haldane’s pseudo-potential operators, including their pre-factors, emerge as mathematically rigorous limits of such interactions when the range of the potential tends to zero while its strength tends to infinity. In a common approach the interaction potential is expanded in angular momentum eigenstates in the lowest Landau level, which amounts to taking the pre-factors to be the moments of the potential. Such a procedure is not appropriate for very strong interactions, however, in particular not in the case of hard spheres. We derive the formulas valid in the short-range case, which involve the scattering lengths of the interaction potential in different angular momentum channels rather than its moments. Our results hold for bosons and fermions alike and generalize previous results in [6], which apply to bosons in the lowest angular momentum channel. Our main theorem asserts the convergence in a norm-resolvent sense of the Hamiltonian on the whole Hilbert space, after appropriate energy scalings, to Hamiltonians with contact interactions in the lowest Landau level.

Analysis of electrical double layer structure in molten salts.

This paper reports the results of analysis of the electrical double layer (EDL) phenomenon in molten salts to provide information on the influence of short range interaction type on the shape of charge distribution and the effect of the charge distribution shape on capacitance values. A new method of analysis is proposed, which allows a quantitative discussion. It is assumed that EDL can be modelled as a number of capacitor plates connected in series. This paper reports the application of the proposed method in quantitative analysis of the molten salt capacitance data obtained for different short range potentials. The data to be analysed were obtained from the Monte Carlo simulations of the symmetrical molten salt electrolyte for the following short range interaction potentials: hard spheres, Lennard-Jones repulsions, and full Lennard-Jones. The new analysis method gives a more detailed understanding of EDL in molten salts and can become an inspiration for new researches in this field.

Anderson localization for two interacting quasiperiodic particles

We consider a system of two discrete quasiperiodic 1D particles as an operator on $$\ell^2(\mathbb Z^2)$$ and establish Anderson localization at large disorder, assuming the potential has no cosine-type symmetries. In the presence of symmetries, we show localization outside of a neighborhood of finitely many energies. One can also add a deterministic background potential of low complexity, which includes periodic backgrounds and finite range interaction potentials. Such background potentials can only take finitely many values, and the excluded energies in the symmetric case are associated to those values.

A free boundary model of epithelial dynamics

In this work we analyse a one-dimensional, cell-based model of an epithelial sheet. In the model, cells interact with their nearest neighbouring cells and move deterministically. Cells also proliferate stochastically, with the rate of proliferation specified as a function of the cell length. This mechanical model of cell dynamics gives rise to a free boundary problem. We construct a corresponding continuum-limit description where the variables in the continuum limit description are expanded in powers of the small parameter 1/N, where N is the number of cells in the population. By carefully constructing the continuum limit description we obtain a free boundary partial differential equation description governing the density of the cells within the evolving domain, as well as a free boundary condition that governs the evolution of the domain. We show that care must be taken to arrive at a free boundary condition that conserves mass. By comparing averaged realisations of the cell-based model with the numerical solution of the free boundary partial differential equation, we show that the new mass-conserving boundary condition enables the coarse-grained partial differential equation model to provide very accurate predictions of the behaviour of the cell-based model, including both evolution of the cell density, and the position of the free boundary, across a range of interaction potentials and proliferation functions in the cell based model.

On the analytic smoothing effect for the Hartree equation with a short range interaction potential

We consider the Cauchy problem for the Hartree equation in space dimension d≥2. We assume that the interaction potential V(x) is short range. More precisely, we consider the case where V belongs to the weak Ld/σ space with 1<σ<d. We prove that if 2≤σ<d (resp. 1<σ<2), the initial data ϕ is small in the sense of the homogeneous Sobolev space H˙σ/2−1 (resp. the homogeneous weighted Sobolev space FH˙1−σ/2) and the Fourier transform Fϕ satisfies a real-analytic condition, then the corresponding solution u(t) is also real-analytic for any t≠0. We remark that no H˙σ/2−1 (resp. FH˙1−σ/2) smallness condition is imposed on first and higher order partial derivatives of Fϕ when 2≤σ<d (resp. 1<σ<2).

Two-dimensional melting of colloids with long-range attractive interactions.

The solid-liquid melting transition in a two-dimensional (2-D) attractive colloidal system is visualized using superparamagnetic colloids that interact through a long-range isotropic attractive interaction potential, which is induced using a high-frequency rotating magnetic field. Various experiments, supported by Monte Carlo simulations, are carried out over a range of interaction potentials and densities to determine structure factors, Lindermann parameters, and translational and orientational order parameters. The system shows a first-order solid-liquid melting transition. Simulations and experiments suggest that dislocations and disclinations simultaneously unbind during melting. This is in direct contrast with reports of 2-D melting of paramagnetic particles that interact with a repulsive interaction potential.

Existence and convergence of solutions of the boundary value problem in atomistic and continuum nonlinear elasticity theory

We show existence of solutions for the equations of static atomistic nonlinear elasticity theory on a bounded domain with prescribed boundary values. We also show their convergence to the solutions of continuum nonlinear elasticity theory, with energy density given by the Cauchy–Born rule, as the interatomic distances tend to zero. These results hold for small data close to a stable lattice for general finite range interaction potentials. We also discuss the notion of stability in detail.

Quantum phases from competing short- and long-range interactions in an optical lattice.

Insights into complex phenomena in quantum matter can be gained from simulation experiments with ultracold atoms, especially in cases where theoretical characterization is challenging. However, these experiments are mostly limited to short-range collisional interactions; recently observed perturbative effects of long-range interactions were too weak to reach new quantum phases. Here we experimentally realize a bosonic lattice model with competing short- and long-range interactions, and observe the appearance of four distinct quantum phases--a superfluid, a supersolid, a Mott insulator and a charge density wave. Our system is based on an atomic quantum gas trapped in an optical lattice inside a high-finesse optical cavity. The strength of the short-range on-site interactions is controlled by means of the optical lattice depth. The long (infinite)-range interaction potential is mediated by a vacuum mode of the cavity and is independently controlled by tuning the cavity resonance. When probing the phase transition between the Mott insulator and the charge density wave in real time, we observed a behaviour characteristic of a first-order phase transition. Our measurements have accessed a regime for quantum simulation of many-body systems where the physics is determined by the intricate competition between two different types of interactions and the zero point motion of the particles.

Cold and ultracold dynamics of the barrierless D(+) + H2 reaction: Quantum reactive calculations for ∼R(-4) long range interaction potentials.

Quantum reactive and elastic cross sections and rate coefficients have been calculated for D(+) + H2 (v = 0, j = 0) collisions in the energy range from 10(-8) K (deep ultracold regime), where only one partial wave is open, to 150 K (Langevin regime) where many of them contribute. In systems involving ions, the ∼R(-4) behavior extends the interaction up to extremely long distances, requiring a special treatment. To this purpose, we have used a modified version of the hyperspherical quantum reactive scattering method, which allows the propagations up to distances of 10(5) a0 needed to converge the elastic cross sections. Interpolation procedures are also proposed which may reduce the cost of exact dynamical calculations at such low energies. Calculations have been carried out on the PES by Velilla et al. [J. Chem. Phys. 129, 084307 (2008)] which accurately reproduces the long range interactions. Results on its prequel, the PES by Aguado et al. [J. Chem. Phys. 112, 1240 (2000)], are also shown in order to emphasize the significance of the inclusion of the long range interactions. The calculated reaction rate coefficient changes less than one order of magnitude in a collision energy range of ten orders of magnitude, and it is found in very good agreement with the available experimental data in the region where they exist (10-100 K). State-to-state reaction probabilities are also provided which show that for each partial wave, the distribution of HD final states remains essentially constant below 1 K.

Molecular modeling and structural studies of 12-mer immobile four-way DNA junction in solution.

Molecular modelling and structural studies of 12-mer immobile four-way DNA junction model is reported here. The DNA junction which was built and investigated, consisted of the following sequences 5'd(GGAAGGGGCTGG), 5'd(CCAGCCTGAGCC), 5'd(GGCTCAACTCGG) and 5'd(CCGAGTCCTTCC). The model was made in such a way that the junction may lack two-fold sequence symmetry at the crossover point. A new version of the AMBER force field has been used, in addition to the Particle Mesh Ewald (PME) method which deals with the refinement treatment of the long range interaction potentials, the well known limitation in MD protocol. After molecular dynamics simulation the backbone parameters and helical parameters of the DNA junction model is calculated and its dynamical pathway is discussed. A close observation near the junction point reveals the shifting in the orientation of some of the P-O bonds from the usual π3 turn for A- and B- DNA to either π1 or π2 type of turn in order to achieve conformational stability. With this study it seems possible to derivatize synthetic DNA molecules with special functional groups both on the bases and at the backbones as in the case of some natural processes by which drugs, particular proteins etc. recognizes and binds to the specific sites of DNA.

Multi-time Schrödinger equations cannot contain interaction potentials

Multi-time wave functions are wave functions that have a time variable for every particle, such as \documentclass[12pt]{minimal}\begin{document}$\phi (t_1,{\bm x}_1,\ldots ,t_N,{\bm x}_N)$\end{document}ϕ(t1,x1,...,tN,xN). They arise as a relativistic analog of the wave functions of quantum mechanics but can be applied also in quantum field theory. The evolution of a wave function with N time variables is governed by N Schrödinger equations, one for each time variable. These Schrödinger equations can be inconsistent with each other, i.e., they can fail to possess a joint solution for every initial condition; in fact, the N Hamiltonians need to satisfy a certain commutator condition in order to be consistent. While this condition is automatically satisfied for non-interacting particles, it is a challenge to set up consistent multi-time equations with interaction. We prove for a wide class of multi-time Schrödinger equations that the presence of interaction potentials (given by multiplication operators) leads to inconsistency. We conclude that interaction has to be implemented instead by creation and annihilation of particles, which, in fact, can be done consistently [S. Petrat and R. Tumulka, “Multi-time wave functions for quantum field theory,” Ann. Physics (to be published)]. We also prove the following result: When a cut-off length δ &amp;gt; 0 is introduced (in the sense that the multi-time wave function is defined only on a certain set of spacelike configurations, thereby breaking Lorentz invariance), then the multi-time Schrödinger equations with interaction potentials of range δ are consistent; however, in the desired limit δ → 0 of removing the cut-off, the resulting multi-time equations are interaction-free, which supports the conclusion expressed in the title.

Sensitivity of nucleation phenomena on range of interaction potential

Theoretical and computational investigations of nucleation have been plagued by the sensitivity of the phase diagram to the range of the interaction potential. As the surface tension depends strongly on the range of interaction potential and as the classical nucleation theory (CNT) predicts the free energy barrier to be directly proportional to the cube of the surface tension, one expects a strong sensitivity of nucleation barrier to the range of the potential; however, CNT leaves many aspects unexplored. We find for gas-liquid nucleation in Lennard-Jones system that on increasing the range of interaction the kinetic spinodal (KS) (where the mechanism of nucleation changes from activated to barrierless) shifts deeper into the metastable region. Therefore the system remains metastable for larger value of supersaturation and this allows one to explore the high metastable region without encountering the KS. On increasing the range of interaction, both the critical cluster size and pre-critical minima in the free energy surface of kth largest cluster, at respective kinetic spinodals, shift towards smaller cluster size. In order to separate surface tension contribution to the increase in the barrier from other non-trivial factors, we introduce a new scaling form for surface tension and use it to capture both the temperature and the interaction range dependence of surface tension. Surprisingly, we find only a weak non-trivial contribution from other factors to the free energy barrier of nucleation.

Interaction of modulated pulses in scalar multidimensional nonlinear lattices

We investigate the macroscopic dynamics of sets of an arbitrary finite number of weakly amplitude-modulated pulses in a multidimensional lattice of particles. The latter are assumed to exhibit scalar displacement under pairwise nonlinear interaction potentials of arbitrary range and are embedded in a nonlinear background field. By an appropriate multiscale ansatz, we derive formally the explicit evolution equations for the macroscopic amplitudes up to an arbitrarily high-order of the scaling parameter, thereby deducing the resonance and nonresonance conditions on the fixed wave vectors and frequencies of the pulses, which are required for that. The derived equations are justified rigorously in time intervals of macroscopic length. Finally, for sets of up to three pulses we present a complete list of all possible interactions and discuss their ramifications for the corresponding, explicitly given macroscopic systems.