Energy of many-electron systems in an approximation related to an extension of Koopmans’ theorem

One-electron energies (ionization potentials and electron affinities) and corresponding orbitals (one-particle overlap integrals) obtained in terms of an extension of Koopmans’ theorem were used to calculate the total energy of an electron system. The operators of the equations of the extended Koopmans’ theorem were expressed in terms of the zero and first moments of the frequency distribution of the one-particle Green’s function. As a result, along with the nonlinear Dyson equation, a closed system of equations was obtained, which can be solved self-consistently.     

Hole states in helium-like ions

An analysis is made of the poles of the single-particle Green's function of helium-like ions in which electron correlation is taken into account on the basis of the model of singly filled orbitals. The energy of Hartree-Fock pole calculated through the use of the hydrogen-like wave functions for the orbitals turns out to be approximately equal to the exact value. The second pole, which corresponds to a different hole state, has a residue which vanishes as z increases and must be considered fortuitous.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 4, pp. 90–93, April, 1971.     

Macroscopic Einstein equations to second order in the interaction constant

The present paper is a direct continuation of an earlier paper [JETP 83, 1 (1996)] devoted to the derivation of the macroscopic Einstein equations to within terms of second order in the interaction constant. Ensemble averaging of the microscopic Einstein equations and the Liouville equation for the random functions leads to a closed system of macroscopic Einstein equations and kinetic equations for one-particle distribution functions. The macroscopic Einstein equations differ from the classical equations in that their left-hand side contains additional terms due to particle interaction. The terms are traceless tensors with zero divergence. An explicit covariant expression for these terms is given in the form of momentum-space integrals of expressions dependent on one-particle distribution functions of the interacting particles of the medium. The given expressions are proportional to the cube of the Einstein constant and the square of the particle number density. The latter relationship implies that interaction effects manifest themselves in systems of very high density (the universe in the early stages of its evolution, dense objects close to gravitational collapse, etc.) Zh. éksp. Teor. Fiz. 112, 1153–1166 (October 1997)     

A scaling method for obtaining kinetic equations from the BBGKY hierarchy

Kinetic equations for the one-particle distribution function of dilute gases and plasmas and evolution equations for the variance of their fluctuations are obtained from the BBGKY hierarchy equations by using Mori's scaling method in an extended form.     

Nonlinear Upper Hybnd Drift Waves for ? ? B?0 in the Vlasov-Maxwell Approximation

Upper hybrid drift waves are found as a special solution to a Vlasov-Maxwell plasma which has a longitudinal electric field and a perpendicular uniform magnetic field. A single-species plasma with a constant-density mobile neutralizing background supports spatially varying disturbances that oscillate at the upper hybrid frequency. The general functional dependences of the electric field, the plasma number density, and the one-particle distribution function for the special case are found from more general Vlasov-Maxwell equations invariant under a Lie group point transformation. The one-particle distribution function for the plasma is a function of the Liouville invariant, which is the energy in the generalized Bernstein-Greene-Kruskal (BGK) reference frame, and the momentum in the drift direction.     

Kinetic theory of hard spheres

Kinetic equations for the hard-sphere system are derived by diagrammatic techniques. A linear equation is obtained for the one-particle-one particle equilibrium time correlation function and a nonlinear equation for the one-particle distribution function in nonequilibrium. Both equations are nonlocal, noninstantaneous, and extremely complicated. They are valid for general density, since statistical correlations are taken into account systematically. This method derives several known and new results from a unified point of view. Simple approximations lead to the Boltzmann equation for low densities and to a modified form of the Enskog equation for higher densities.     

Dispersion and nonlinear frequancy shift of natural waves in the Bose–Einstein condensate

Quantum mechanics equations for a system of the Bose particles are represented in the form of material field equations. A nonlinear equation for the macroscopic one-particle wave function is derived. Using the Krylov–Bogolyubov–Mitropol’skii method for equations in partial derivatives, nonlinear waves in the Bose–Einstein condensate are investigated. In the cubic approximation, dispersion relations for waves are derived and nonlinear frequency shift is calculated in the first- and third-order approximations for the interaction radius.     

Realistic one-particle density matrix and single-particle description of nuclei

Starting from the experimental data on elastic electron scattering, realistic one-particle density matrices for ¹⁶O and ⁴⁰Ca are obtained, both with fractional occupation numbers and full occupation of the first A natural orbitals. A phenomenological single-nucleon Hamiltonian is then constructed and diagonalized. The deduced single-particle energies are compared with those obtained in the Hartree-Fock approximation. The consistency of all experimental data concerning the ground state is checked with the aid of a sum rule for the total binding energy involving only the one-particle density matrix and the hole energies.     

An approach to the nonequilibrium theory of highly excited semiconductors

We present an investigation of the optical properties of semiconductors, which are excited by a strong laser pulse. On the basis of a nonequilibrium Green's function technique (Keldysh formalism) we study the system of electrons and holes, interacting among themselves and with the exciting pulse. A set of coupled equations for the one-particle Green's function and the transverse and longitudinal polarizability is derived, which is valid for arbitrary excitation conditions. For an initially prepared state, which is not too far from a quasiequilibrium state of the excited system, the theory is elaborated in detail, using a screened Hartree-Fock approximation scheme. Within this approximation earlier results of various theoretical approaches are found to be special cases of the equilibrium limit of the present theory.     

Recurrence equations for the computation of correlations in the 1/r2 quantum many-body system

In a previous paper the two-particle distribution function and one-particle density matrix for the quantum many-body system with the 1/r ² pair potential have been expressed as limiting cases of Selberg correlation integrals. Recurrence equations are derived which allow rapid evaluation of these multidimensional integrals. The exact results for the two-particle distribution are compared with the harmonic approximation.     

The binatural orbitals of electronic transitions

The well-known natural orbitals are defined as eigenfunctions of a one-particle reduced density operator, and can be obtained from a computed density matrix by diagonalization. Similarly, in this article we define the binatural orbitals, which are obtained for a pair of wave functions by a singular value decomposition of a reduced transition density matrix. The pair of states would usually be eigenstates of the electronic Hamiltonian, and the binatural orbitals then serve as a useful tool for the analysis of the transition between these states. More generally, application to any two state functions gives important information as to how the two states differ. Some examples are shown.     

Low energy emission bands in a small molecular fluorene derivative for organic light-emitting diodes

Quantum similarity is investigated for neutral atoms and singly charged ions by means of their one-particle densities in both position and momentum spaces. As recently observed for neutral atoms, the analysis involving singly charged ions in momentum space provides relevant information concerning structure and periodicity properties. Momentum-space similarity is also revealed to be strongly related to the kind of ionization process the system suffers, to the structural characteristics of the momentum density as well as to the ionization potential.     

The Functional Callan-Symanzik Equation for the Coulomb Gas

A non-perturbative scheme, based on the functional generalization of the Callan-Symanzik equation is developed to treat the Coulomb interaction in an electron gas. The one-particle irreducible vertex functions are shown to satisfy an evolution equation whose initial condition is given by means of the classical action and the final point corresponds to the physical system. This equation is truncated by expanding it in momenta and excitation energies, leaving the electric charge as an arbitrary, not necessarily small parameter. Exact coupled partial differential equations up to first order in the frequencies and excitation energies are derived. The numerical integration of these equations is left to a later stage. Nevertheless, in order to demonstrate the relation with the perturbation expansion the one-loop Lindhard function and screening are reproduced in the independent mode approximation of the evolution equation.     

Theoretical study of the photoelectron spectra of gaseous Cu3Cl3

Ab initio calculations have been performed to interpret the photoelectron spectrum of gaseous cuprous chloride, Cu₃Cl³. Density functional calculations revealed Cu₃Cl₃ to be a planar cyclic D_3h molecule. Koopmans' theorem and two-hole/one-particle calculations with canonical Hartree-Fock orbitals were used to interpret the vertical ionization energies. These were compared with similar calculations using B3LYP Kohn-Sham orbitals. The results confirm the claim by Casida that Kohn-Sham orbitals mimic Dyson orbitals.     

The electronic structure of molecules by a many-body approach III. Ionization potentials and one-electron properties of furan and thiophene

The valence ionization potentials (IP's) of furan and thiophene are studied by an ab initio many-body approach which includes the effects of electron correlation and reorganization beyond the Hartree—Fock approximation. For both molecules it is found that the ordering of the IP's as obtained in the Hartree—Fock approximation is correct. The assignment made for furan agrees with the ab initio calculation of Siegbahn, but it does not agree with the ordering proposed by Derrick et al. from their experimental investigations. For thiophene both the ordering of Derrick et al. and the one of Gelius et al. is shown to be incorrect concerning the position of the 1b₁(π) IP. For both molecules the first two IP's are due to the 1a₂(π) and the 2b₁(π) molecular orbitals. For furan four orbitals of σ-type symmetry are placed between the 2b₁ and the 1b₁ π-orbitals, for thiophene there is only one. Several one-electron properties are calculated in the one-particle approximation and compared with experimental and other theoretical data. The localized molecular orbitals are also discussed.     

Fractional quantum Hall regime of a gas of ultracold atoms

We study the physics of a rapidly rotating gas of ultracold bosonic atoms. In the limit of very rapid rotation of the trap the system exhibits a fractional quantum Hall regime analogous to that of electrons in the fractional quantum Hall effect. We show that the ground state of the system is a 1/2-Laughlin liquid, a highly correlated atomic liquid. Exotic excitations consisting of localized quasiholes of 1/2 of an atom can be created by focusing lasers at the desired positions. We show how to manipulate these quasiholes in order to probe directly their 1/2-statistics.