In recent years, a new approach to the theory of nuclear reactions leading to a break-down of the interacting subsytems into various channels has been developed. This approach was named the Antisymmetrized Molecular Dynamic (AMD), and its main idea lies in the description of the nucleons by wave packets in which the antisymmetrization effects (but not other quantum effects) are accounted for. In the present review, the basic principles of AMD are illustrated on the examples of simplest nuclear systems, and the results are compared with those provided by an exact quantum-mechanical description in the Fock-Bargmann space. The applicability region of AMD is discussed, in particular, in the cases of systems with discrete spectrum, and a relation between the classical AMD trajectories and the quantum distributions is established. At the same time, a new interpretation of Brink orbitals and Slater determinants built on them as eigenfunctions of the coordinate operator defined in the Fock-Bargmann space is proposed. It is shown that these functions form the cluster geometry of nuclear systems.
In recent years, a new approach to the theory of nuclear reactions leading to a break-down of the interacting subsytems into various channels has been developed. This approach was named the Antisymmetrized Molecular Dynamic (AMD), and its main idea lies in the description of the nucleons by wave packets in which the antisymmetrization effects (but not other quantum effects) are accounted for. In the present review, the basic principles of AMD are illustrated on the examples of simplest nuclear systems, and the results are compared with those provided by an exact quantum-mechanical description in the Fock-Bargmann space. The applicability region of AMD is discussed, in particular, in the cases of systems with discrete spectrum, and a relation between the classical AMD trajectories and the quantum distributions is established. At the same time, a new interpretation of Brink orbitals and Slater determinants built on them as eigenfunctions of the coordinate operator defined in the Fock-Bargmann space is proposed. It is shown that these functions form the cluster geometry of nuclear systems.
We develop a new formalism to treat nuclear many-body systems using the bare nucleon–nucleon interaction. It has become evident that the tensor interaction plays an important role in nuclear many-body systems due to the role of the pion in strongly interacting systems. We take the antisymmetrized molecular dynamics (AMD) as a basic framework and add a tensor correlation operator acting on the AMD wave function using the concept of the tensor-optimized shell model. We demonstrate a systematical and straightforward formulation utilizing the Gaussian integration and differentiation method and the antisymmetrization technique to calculate all the matrix elements of the many-body Hamiltonian. We can include the three-body interaction naturally and calculate the matrix elements systematically in the progressive order of the tensor correlation operator. We call the new formalism “tensor-optimized antisymmetrized molecular dynamics”.
Fermionic Molecular Dynamics (FMD) models a system of fermions by means of many-body states which are composed of antisymmetrized products of single-particle states. These consist of one or several Gaussians localized in coordinate and momentum space. The parameters specifying them are the dynamical variables of the model. As the repulsive core of the nucleon-nucleon interaction induces short range correlations which cannot be accommodated by a Slater determinant, a novel approach, the unitary correlation operator method (UCOM), is applied. The unitary correlator moves two particles away from each other whenever their relative distance is within the repulsive core. The time-dependent variational principle yields the equations of motion for the variables. Energies of the stationary ground states are calculated and compared to exact many-body results for nuclei up to Ca 48. Time-dependent solutions are shown for collisions between nuclei.
Bohm theory is a formulation of Quantum Mechanics that characterises the state of a quantum system according to both the wave function, as in the conventional formulation, and the coordinates (positions) of all the particles that evolve in time drawing quantum continuous trajectories. Furthermore, a statistical ensemble of all the possible trajectories, raising from the impossibility to know the initial position of all the particles, establishes the exact correspondence with the traditional Quantum Mechanics. From a computational point of view, Bohm theory has found many applications in Chemical Physics especially to develop new methodologies for solving the Schrödinger equation and to address semi-classical approximations of Quantum Mechanics. From a theoretical point of view, the most appealing feature of Bohm theory is its capability to supply a conceptual map between the quantum formalism and our representation of what a chemical system is. Chemical systems are composed of molecules, but the same idea of molecule requires a specific arrangement in the space of particles, i.e., the nuclei of the atoms. The statistical description of conventional Quantum Mechanics on the basis of wave function alone is insufficient to establish a clear correspondence with such a picture of molecules. Indeed, chemists employ usually Classical Mechanics in order to overcome this drawback of the standard quantum theory. On the other hand, if the particles position is included in the quantum formalism, as Bohm theory does, the map can be defined in a self-consistent way. In other words, Bohm theory appears to be the suitable quantum framework to represent molecules and their motion. The chemical representation of molecular systems finds a natural correspondence with a single Bohm trajectory, since it is always implicitly assumed that molecular components have specific spatial position independently of our knowledge about it. Consequently, we develop a quantum method whose fundamental assumption is that a single Bohm trajectory, i.e., a quantum molecular trajectory, describes the molecular systems and the molecular motion correctly. First of all, we examine the correspondence between a single Bohm trajectory and the conventional Quantum Mechanics, without using the ensemble of trajectories. We verify that such a correspondence exists through numerical simulations and we prove formally that the statistical properties of a single Bohm trajectory explain the probabilistic description of Quantum Mechanics. Once the consistency of this original approach has been established, we investigate the predicted properties. For instance, we take into account the constants of motion (such as the energy) corresponding to the time evolution of the coordinates and the behaviour of simple chemical systems, e.g., the vibrational motion of single molecules interacting with a resonant field. In this way, unexpected features of the molecular motion are found. Secondly, we tackle the challenge of describing many components systems (like the chemical systems in ordinary conditions). As a matter of fact, the computation of the Bohm trajectory and of the wave function is extremely demanding. However, the statistical properties of the Bohm trajectory allow the derivation of stochastic theories for examining the dynamics of open quantum systems, i.e., few molecules (or few degrees of freedom) interacting with their environment (the other molecules). One of the developed stochastic methods correlates the dynamics of the reduced density matrix, for the degrees of freedom of interest, to the evolution of the corresponding Bohm coordinates. In other words, the Bohm equation, determining the set of all the particles velocities according to the full wave function, is replaced with a stochastic one that approximates the velocity of a subset of coordinates according to the reduced density matrix. In such a way, the quantum fluctuations induced by the environment are taken into account. The advantage of this method concerns its capability of describing quantum systems, including open quantum systems, in terms of a quantum trajectory. This could allow the understanding of the molecular motion during a spectroscopical experiment. The possibility of investigating reactive systems, such as conformational changes, is particularly interesting. As a matter of fact, chemical reactions can be completely characterised only through the particles motion and we define the suit- able quantum methodology providing a self-consistent description of the molecular motion.
In order to calculate the average value of a physical quantity containing also many-particle interactions in a system of N antisymmetric particles, a set of generalized density matrices are defined. In order to permit the investigation of the same physical situation in two complementary spaces, the Hermitean density matrix of order k has two sets of indices of each k variables, and it is further antisymmetric in each set of these indices.Every normalizable antisymmetric wave function may be expanded in a series of determinants of order N over all ordered configurations formed from a basic complete set of one-particle functions ${\ensuremath{\psi}}_{k}$, which gives a representation of the wave function and its density matrices also in the discrete k-space. The coefficients in an expansion of an eigenfunction to a particular operator may be determined by the variation principle, leading to the ordinary secular equation of the method of configurational interaction. It is shown that the first-order density matrix may be brought to diagonal form, which defines the "natural spin-orbitals" associated with the system. The situation is then partly characterized by the corresponding occupation numbers, which are shown to lie between 0 and 1 and to assume the value 1, only if the corresponding spin-orbital occurs in all configurations necessary for describing the situation. If the system has exactly N spin-orbitals which are fully occupied, the total wave function may be reduced to a single Slater determinant. However, due to the mutual interaction between the particles, this limiting case is never physically realized, but the introduction of natural spin-orbitals leads then instead to a configurational expansion of most rapid convergence.In case the basic set is of finite order M, the best choice of this set is determined by a form of extended Hartree-Fock equations. It is shown that, in this case, the natural spin-orbitals approximately fulfill some equations previously proposed by Slater.
A detailed framework for a new formalism of phase-space path integral is presented, the outline of the theory of which has been reported elsewhere [K. Takatsuka, Phys. Rev. Lett. 61, 503 (1988)]. This path integral is described in terms of a phase-space distribution function, which was proposed earlier by the present author under the name of the dynamical characteristic function (DCF). The DCF is characterized by two independent wave functions and with two phase spaces. In the present paper, we extend the DCF by utilizing the Feynman kernel in place of the two independent wave functions. This is called the identity DCF. The dynamics of the DCF for general wave packets is reduced to that of the identity DCF. Some characteristics of the identity DCF are presented. For example, the quantum-mechanical time-evolution operator is represented in terms of the identity DCF and of a complete set of quantum q (coordinate) and p (momentum) operators. A semiclassical theory for the identity DCF is also developed, its primary aim being the study of heavy-particle dynamics such as molecular collisions.It is shown that the propagation of the identity DCF is represented by classical trajectories, each of which is associated with an amplitude factor and with the action integral as the quantum phase factor. This amplitude factor is free from singularity, unlike the primitive semiclassical expression of the Feynman kernel, which is well known to diverge at caustics. The physical significance of the identity DCF is analyzed in the context of chaotic dynamics. In particular, it is shown that its amplitude factor is an explicit function of the eigenvalues of a Jacobian matrix [\ensuremath{\partial}(qf,pf)/\ensuremath{\partial}(qi,pi)], where (qi,p) and (qf,pf) are the initial and final points, respectively, of a classical trajectory. These eigenvalues are well known in the study of the classical chaos of Hamilton systems and have been used to construct a measure of the linear (and local) stability of an orbit, the Liapounov characteristic exponents, and so on. Further, if the identity DCF is applied to a periodic orbit, the amplitude factor becomes equivalent to the square root of the determinant of a matrix, which is the so-called monodromy matrix minus the unit matrix. This matrix is one of the standard quantities used in bifurcation theory to investigate the stability of fixed points. In fact, the amplitude factor is closely related to the so-called residue, which was proposed by Greene [J. Math. Phys. 20, 1183 (1979)] in order to predict the occurrence of global chaos in classical systems. It is emphasized that all these classical quantities arise naturally in our representation of quantum mechanics.
A system of N antisymmetric particles, moving under the influence of a fixed potential and their mutual many-particle interactions, is investigated in the ordinary Hartree-Fock scheme, having the total wave function approximated by a single Slater determinant. It is shown that all the density matrices of various orders, the wave function, and the entire physical situation depends only on a fundamental invariant $\ensuremath{\rho}({x}_{1}, {x}_{2})$, which is identical with the first-order density matrix. The Hartree-Fock equations are expressed in terms of this quantity.The Hartree-Fock equations are also solved by expanding the eigenfunctions in a given complete set, and applications to the MO-LCAO theory of the electronic structure of molecules, and crystals are given. It is shown that, in this scheme, the entire physical situation depends on a charge- and bond-order matrix $R(\ensuremath{\nu}\ensuremath{\mu})$ with respect to the ordinary atomic spin-orbitals involved. The Hartree-Fock equations for this matrix are investigated.Finally, the ionized and excited states are investigated, and it is shown that the Hartree-Fock scheme has a high degree of physical visuality also in case of many-particle interactions. The excitation energy of the system is the difference (${{\ensuremath{\omega}}_{j}}^{\ensuremath{'}}\ensuremath{-}{\ensuremath{\omega}}_{i}$) between two "spin-orbital energies," being eigenvalues to the effective Hamiltonians associated with the two states under consideration.