A formal technique is developed to study internal properties of finite many-particle systems possessing translational invariance. The basic objective is to discover a method of calculating, in a modified shell model, average values of operators referred to the center of mass, particularly those which have to do with the surface of the system, such as the density of particles. The formalism is based on the method of redundant variables, in which the shell-model wave function describes the internal degrees of freedom of the system, while a superfluous variable is introduced to satisfy the conservation law and to handle the collective motion. The spurious degeneracy which results from the introduction of the extra variable is removed by suitable subsidiary conditions. With the aid of these restricted solutions, it is shown that the density with respect to the center of mass can be calculated in terms of a one-body operator. The dynamics of the system is then formulated in terms of density matrices suitably defined from these restricted solutions. Within the context of the modified shell model, the density matrices consist of the Dirac density matrices of the shell model plus correction terms which depend nonlinearly on these Dirac matrices and matrix elements of the coordinate $X$. The single-particle states of the shell model are finally chosen to minimize the expectation of the Hamiltonian. The resulting variational equation contains a homogeneous part which has the structure of the conventional Hartree-Fock equation together with an inhomogeneous term depending nonlinearly on the single-particle states. The solution of this equation is finally expanded about the nontranslationally invariant Hartree-Fock solution to first order in perturbation theory.
A formal technique is developed to study internal properties of finite many-particle systems possessing translational invariance. The basic objective is to discover a method of calculating, in a modified shell model, average values of operators referred to the center of mass, particularly those which have to do with the surface of the system, such as the density of particles. The formalism is based on the method of redundant variables, in which the shell-model wave function describes the internal degrees of freedom of the system, while a superfluous variable is introduced to satisfy the conservation law and to handle the collective motion. The spurious degeneracy which results from the introduction of the extra variable is removed by suitable subsidiary conditions. With the aid of these restricted solutions, it is shown that the density with respect to the center of mass can be calculated in terms of a one-body operator. The dynamics of the system is then formulated in terms of density matrices suitably defined from these restricted solutions. Within the context of the modified shell model, the density matrices consist of the Dirac density matrices of the shell model plus correction terms which depend nonlinearly on these Dirac matrices and matrix elements of the coordinate X. The single-particle states of the shell model are finally chosen to minimize the expectation of the Hamiltonian. The resulting variational equation contains a homogeneous part which has the structure of the conventional Hartree-Fock equation together with an inhomogeneous term depending nonlinearly on the single-particle states. The solution of this equation is finally expanded about the nontranslationally invariant Hartree-Fock solution to first order in perturbation theory.
The one-body and two-body density matrices in coordinate space and their Fourier transforms in momentum space are studied for a nucleus (a nonrelativistic, self-bound finite system). Unlike the usual procedure, suitable for infinite or externally bound systems, they are determined as expectation values of appropriate intrinsic operators, dependent on the relative coordinates and momenta (Jacobi variables) and acting on intrinsic wavefunctions of nuclear states. Thus, translational invariance (TI) is respected. When handling such intrinsic quantities, we use an algebraic technique based upon the Cartesian representation, in which the coordinate and momentum operators are linear combinations of the creation and annihilation operators a^+ and a for oscillator quanta. Each of the relevant multiplicative operators can then be reduced to the form: one exponential of the set {a^+} times other exponential of the set {a}. In the course of such a normal-ordering procedure we offer a fresh look at the appearance of "Tassie-Barker" factors, and point out other model-independent results. The intrinsic wavefunction of the nucleus in its ground state is constructed from a nontranslationally-invariant (nTI) one via existing projection techniques. As an illustration, the one-body and two-body momentum distributions (MDs) for the 4He nucleus are calculated with the Slater determinant of the harmonic-oscillator model as the trial, nTI wavefunction. We find that the TI introduces important effects in the MDs.
A finite many-particle system can have collective states for which the off-diagonal matrix elements of certain one-particle operators are of the same order of magnitude as the diagonal elements. In such cases it is suggested that the random-phase approximation is in need of generalization. Examples are the uniform translational motion of any system and the rotational motion of deformed nuclei. The generalization is suggested after a review and critical analysis of the Hartree-Fock approximation. The model single-particle wave functions of the latter are replaced by wave functions in a space labeled both by the particle variables and by the quantum numbers of the collective motion. These generalized amplitudes are defined field-theoretically, and a self-consistent scheme for their calculation is obtained from the equations of motion. In addition to the self-consistent potential defined in the enlarged space, the energies of the excited states also turn out to be given by a natural self-consistency requirement. The new calculational scheme is first applied to a systematic restudy of the random-phase approximation where the self-consistency requirement on the energies has previously been overlooked. As a first characteristic application we obtain without "pushing" the total mass of a system in uniform translation, and a reinterpretation of the Hartree-Fock average field.
Two methods to calculate the density matrix of one• body or more•than•one•body which does not include the spurious center•of•mass excitation are presented.One is the method to calculate the density matrix for the many-body wave function of general type and the other is applicable to the case in which the center~of-mass motion separates from the internal motion and is in the (Os) orbit of harmonic oscillator.The applications of these methods are illustrated for some many-body wave function.§ 1. IntroductionTo represent the characteristic features of the many-body wave function of nuclei, the density matrices are often utilized.Experimentally, for example, in the electron scattering from nuclei, the nuclear structure is analyzed by the terms of the nuclear density and the current density, which are the special forms of the one-body density matrix.Theoretically, the one-body density matrix plays a crucial role in the current nuclear theories based on the mean field approximation, such as Hartree-Fock theory.And, in recent nuclear studies, interest is taken in not only the nuclear density which is the diagonal part of the one-body density matrix, but the non-local part of it.The non-local part of the one-body density matrix is often visualized with the use of the Wigner transform of it. 1),2)Especially, in the time-dependent Hartree-Fock theory, the Wigner transform of the one-body density matrix is interpreted as the classical distribution function and obeys the Vlasov equation approximately.3)These works clarify the importance of the non-local part of the one-body density matrix in the dynamics.Usually the spatial coordinate of the density matrix is measured from some spatially fixed origin.Due to the finiteness of the nuclear system, however, we need to measure the coordinate from the center of mass of the system; otherwise the spurious center-of-mass motion affects the density matrix.This effect of center-of-mass motion becomes important for light systems.For the diagonal part of the one-body transition density matrix, the effect of center-of-mass motion was discussed by Tassie and Barker for the case of harmonic oscillator shell mode1. 4) And for the diagonal part of the one-body density matrix in momentum representation, that is the nuclear momentum distribution, the effect of spurious center-of-mass motion has been discussed. 5) For the general non-local density matrix, however, there seems not to be presented any method to treat the spurious center-of-mass effect.In this paper, we present two methods to get the center-of-mass free density matrix.One is the method, applicable to the general wave function, which is especially suitable for the case where the wave function is a (linear superposition of) Slater determinant.The other is applicable to the cases in which the center-of-mass motion separates from other internal motions and is in the (Os) orbit of harmonic oscillator.For such wave functions, the latter method is more easy to calculate though the former method is also applicable.
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.
The properties of one-body and two-body density matrices of a nucleus as a nonrelativistic system are studied. Unlike the usual procedure applied in the theory of infinite systems, for a nucleus of A nucleons these quantities are determined as the expectation values of A-body multiplicative operators that depend on the relative coordinates and momenta (Jacobi variables) and affect the intrinsic wave functions. The translational invariance of these operators is thus ensured. An algebraic technique based on the Cartesian representation is developed for handling such operators. Within this technique, the coordinate and momentum operators are linear combinations of production and annihilation operators $$\hat \vec a^ + $$ and $$\hat \vec a$$ with commutation relations for bosons (oscillators). Each of the multiplicative operators reduces to the normally ordered product of two exponents, one of which depends on set $$\left\{ {\hat \vec a^ + } \right\}$$ only and is located to the left of the second, which depends on $$\left\{ {\hat \vec a} \right\}$$ only. This procedure offers a new view of the origin of the so-called Tassie–Barker factors and other model-independent results. In addition, the proposed method yields a fair description of the available experimental data and can easily be extended to investigate the role of short-range nucleon-nucleon correlations within these translationally invariant calculations of nucleon density and momentum distributions in light nuclei.
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.