Empirical construction of interatomic potentials for studies of grain boundaries and other crystal defects: Pure metals and binary alloys

It is first argued that pair potentials are physically meaningful if they are regarded as describing interaction between atoms embedded in an environment of similar density as that for which their derivation was made. These potentials are capable of describing structural aspects of lattice defects but not the cohesive properties. Guidelines for determination of the shape of potentials and an empirical scheme for their construction in pure metals is then outlined. It is shown that this method when applied to simple metals leads to potentials similar to those obtained on the basis of a pseudopotential theory and extension of this scheme to other metals is discussed. An empirical scheme of construction of potentials for binary alloys is then briefly described. It is shown that concentration dependences of elastic constants and lattice stability evaluated using these potentials agree with experimental data and thus these potentials are suitable for studies of defects in binary alloys.     

Interatomic interaction potentials and their application to the description of particle scattering by a surface

The data on interatomic interaction potentials obtained from experiments are compared with the well-known theoretical models of potentials. A new analytical form of a potential that provides the best fit for experiments is proposed. The accuracy of its application is estimated as a function of the internuclear distance under consideration. Individual potentials for systems consisting of inert gases are discussed, and an algorithm for constructing potentials is proposed for cases not yet studied.     

The role of soft versus hard bistable systems on stochastic resonance using average cycle energy as a quantifier

Using the input energy per cycle as a quantifier of stochastic resonance (SR), we show that SR is observed in superharmonic (hard) potentials. However, it is not observed in subharmonic (soft) potentials, even though the potential is bistable. These results are consistent with recent observations based on amplitude of average position as a quantifier. In both soft and hard potentials, we observe resonance phenomenon as a function of the driving frequency. The nature of probability distributions of average work are qualitatively different for soft and hard potentials.     

ON FINITE NORMAL SERIES SOLUTIONS OF THE SCHRÖDINGER EQUATION WITH IRREGULAR SINGULARITY

We compute all potentials with the following property: The one-dimensional nonrelativistic Schrödinger equation for these potentials has irregular singular points at infinity and/or zero and is solved by a finite normal series. We restrict to expansion order zero, discuss some properties of the potentials obtained and, as an application, calculate for some given potentials exact solutions and energies. The aim of this paper is to provide a tool for finding exact solutions of the Schrödinger equation for a large class of singular potentials.     

A new approach to solve the one-dimensional Schrödinger equation using a wavefunction potential

A new approach to find exact solutions to one–dimensional quantum mechanical systems is devised. The scheme is based on the introduction of a potential function for the wavefunction, and the equation it satisfies. We recover known solutions as well as to get new ones for both free and interacting particles with wavefunctions having vanishing and non–vanishing Bohm potentials. For most of the potentials, no solutions to the Schrödinger equation produce a vanishing Bohm potential. A (large but) restricted family of potentials allows the existence of particular solutions for which the Bohm potential vanishes. This family of potentials is determined, and several examples are presented. It is shown that some quantum, such as accelerated Airy wavefunctions, are due to the presence of non–vanishing Bohm potentials. New examples of this kind are found and discussed.     

Size of two-body weakly bound objects: short versus long range potentials

The variation of the size of two-body objects is investigated, as the separation energy approaches zero, with both long range potentials and short range potentials having a repulsive core. It is shown that long range potentials can also give rise to very extended systems. Except for the l = 0 state, the asymptotic laws differ according to the range of the potential. For short range potentials defined by two and three parameters, their sensitivity to the shape and length is studied. These ideas as well as the transition from the short to the long range regime for the l = 0 case are illustrated using the Kratzer potential.     

Yukawa potentials in systems with partial periodic boundary conditions. II. Lekner sums for quasi-two-dimensional systems

Yukawa potentials may be long-ranged when the Debye screening length is large. In computer simulations, such long-ranged potentials have to be taken into account with convenient algorithms to avoid systematic bias in the sampling of the phase space. Recently, we provided Ewald sums for quasi-two-dimensional systems with Yukawa interaction potentials [J. Chem. Phys. 126, 056101 (2007); Molec. Phys. paper I of this series]. Sometimes, Lekner sums are used as an alternative to Ewald sums for Coulomb systems. In the present work, we derive the Lekner sums for quasi-two-dimensional systems with Yukawa interaction potentials and we give numerical tests for practical implementations. The main result of this paper is to emphasize that Lekner sums cannot be considered as an alternative to Ewald sums for Yukawa potentials. As a conclusion to this work: Lekner sums should not be used for quasi-two-dimensional systems with Yukawa interaction potentials.     

Real part of the optical potential for composite particles

The optical potential for a composite particle is most simply approximated by the sum of the optical potentials of the constituent nucleons. Restricting ourselves to the real parts of the potentials we use this model as a first approximation in a calculation of the potentials for d, ³He, α and ¹²C. We add corrections for (i) the energy dependence of the nucleon potentials, (ii) three-body terms, (iii) the Pauli principle. All corrections can be important and that for the Pauli principle can be very large. We obtain a good explanation of the following phenomena: (a) the deuteron potential is nearly the sum of the neutron and proton potentials, (b) the potential for ³He is about 20 % less than the sum of the potentials of the nucleons in the ³He projectile, (c) the volume integral of the potential for ³He falls at both high and low energies in the energy range 20–100 MeV, (d) shallow potentials with large radii are found for low energy (30 MeV) scattering of α-particles, (e) deeper potentials are found for higher energy α-particle scattering. We predict shallow potentials for ¹²C scattering from light targets but deeper potentials for heavier targets.     

Weakly Bound Systems in the Case of Complex Potentials

We consider weakly bound two-body systems. We study the behavior of the ground state mean square radius as the binding energy tends to zero in the case of complex potentials. We show that the asymptotic law, obtained with real potentials, is modified by the occurrence of a finite width in the case of finite-range potentials. The case of the PT-symmetric potentials is also discussed. We complete our study with few remarks concerning the same problem for three weakly bound particles.     

Nucleon-nucleon interaction: A typical/concise review

Nearly a recent century of work is divided to Nucleon-Nucleon (NN) interaction issue. We review some overall perspectives of NN interaction with a brief discussion about deuteron, general structure and symmetries of NN Lagrangian as well as equations of motion and solutions. Meanwhile, the main NN interaction models, as frameworks to build NN potentials, are reviewed concisely. We try to include and study almost all well-known potentials in a similar way, discuss more on various commonly used plain forms for two-nucleon interaction with an emphasis on the phenomenological and meson-exchange potentials as well as the constituent-quark potentials and new ones based on chiral effective field theory and working in coordinate-space mostly. The potentials are constructed in a way that fit NN scattering data, phase shifts, and are also compared in this way usually. An extra goal of this study is to start comparing various potentials forms in a unified manner. So, we also comment on the advantages and disadvantages of the models and potentials partly with reference to some relevant works and probable future studies.     

Relation between the projection operator formalism and the Faddeev theory

In an earlier paper it was shown by means of the Faddeev equations that the reduction of the three-body problem to formal two-body equations with energy-dependent complex potentials — a procedure which was already well known for separable potentials — can be generalized rigorously to arbitrary potentials. In the present paper we show that the projection operator approach of Feshbach appears as a special, and in a certain sense singular case of our general treatment. Optical potentials for rearrangement scattering are given explicitly and questions of how to calculate them are discussed, showing that the Faddeev approach is better suited in these respects.     

A Hohenberg-Kohn theorem for non-local potentials

It is shown that within any class of commuting one-body potentials a Hohenberg-Kohn type theorem is satisfied with respect to an appropriately defined density. The Hohenberg-Kohn theorem for local potentials follows as a special case.     

Pauli fermions as components of D=2 supersymmetrical quantum mechanics

We consider the Pauli hamiltonian for charged fermions in electromagnetic and scalar potentials as being a component of the D=2 supersymmetrical hamiltonian. The admissible class of electromagnetic potentials is described. For a subclass of such potentials the fermion spectrum consists of pairs of equally splitted levels. The double degeneracy of levels (the sign of hidden supersymmetry) arises for holomorphic superpotentials.     

Complex absorbing potentials

We review the construction and use of complex potentials in reactive scattering and other molecular collisions to calculate continuum quantities (such as state-to-state transition probabilities, cumulative reaction probabilities, or resonance characteristics) with finite grid or finite basis methods. The success of the approach is greatly based on its simplicity. In general these potentials are adjusted phenomenologically or optimized for achieving an absorptive and non-reflecting boundary. For further progress the conceptual and formal framework of the complex potentials and the efficiency of their numerical implementation must be investigated more deeply. We present along this line a formal theory of scattering for complex potentials in one dimension, as well as a detailed account of the functional forms and construction methods proposed. We also demonstrate that part of the acquired knowledge may be transferred to “physical” absorbing potentials, i.e., effective interactions that can be tailored physically (rather than numerically) to accomplish e.g. an improved atomic detection by fluorescence.     

New recursive solution of the problem of scattering of electromagnetic radiation by multilayer spheroidal particles

A new recursive algorithm for the solution of the problem of scattering of light (of an arbitrarily polarized plane electromagnetic wave) by multilayer confocal spheroidal particles is constructed. This approach preserves the advantages of the two approaches proposed earlier by us for single-layer and two-layer spheroids (special choice of scalar potentials and utilization of the basis of wave spheroidal harmonics) and for homogeneous axially symmetric particles (formulation of the problem in terms of surface integral equations, calculation of the potentials inside the particle from the potentials of the incident radiation, and calculation of the potentials of the scattered radiation from the potentials inside the particle). In the case of multilayer particles, the potential inside each shell is a sum of two terms. The first has the properties of the incident radiation (no singularities inside the volume enclosed by the external boundary of the shell), whereas the second term has the properties of the scattered radiation (satisfies the radiation conditions at infinity). Therefore, as the calculation progresses from one layer to the next (from the core to the outer shell), the dimensionality of the reduced linear matrix equations for the unknown expansion coefficients of the scattered field potentials does not increase with respect to the case of a homogeneous spheroid. The algorithm is particularly simple and lucid (as far as possible for such a complex problem). In the case of spherical multilayer particles, the solution can be found explicitly.     

Exactly projected coupled-channel potentials

Polarization effects in heavy-ion potentials are investigated in the coupled-channel framework. Particular emphasis is placed on a study of the effects of a truncation of the full Hubert space. The formalism, based on Feshbach's projection method, is applied to inelastic ¹⁶O + ¹⁶O scattering. The resulting effective diagonal and coupling potentials are discussed. It is shown that the present theory leads naturally to different potentials for different channels as well as to modified coupling strengths.     

Dirac-global fits to calcium elastic scattering data in the range 21-200 MeV

We present a global relativistic optical model for p+⁴⁰Ca consisting of Lorentz scalar and vector potentials parametrized as a function of energy. The shapes chosen are Woods-Saxons for the real potentials, and a linear combination of Woods-Saxons and derivative Woods-Saxons for the imaginary potentials.