Analytical properties of mean two-particle density matrix

The analytical properties of the mean two-particle density matrixZ(t)=d R ₁ d R ₂ <_c(R ₁:R ₂;t)(R ₁,R ₂;t)> in the right-hand halfplane of the complex variable t is considered; herec,v(R₁,R ₂; t) are single-particle density matrices. It is proven that, in the case of a Gaussian field, the function Z(t) is analytical in the region Ret > 0. It is shown that the frequency dependence of the light-absorption coefficient in disordered semiconductors is determined by the asymptote of the function Z(t) as t.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 6, pp. 46–50, June, 1987.     

Asymptotic form of two-particle density matrix in atoms and molecules

For atoms and molecules with N electrons, the two-particle density matrix Γ_N(r′₁r′₂r₁r₂ is expressed in terms of the single-particle density matrix γN?1(r′₂r₂) for N?1 electrons for the sufficiently large r′₁ and r₁.     

Static correlated functionals for reduced density matrix functional theory

Based on recent progress on fermionic exchange symmetry we propose a way to develop new functionals for reduced density matrix functional theory. For some settings with an odd number of electrons, by assuming saturation of the inequalities stemming from the generalized Pauli principle, the many-body wave-function can be written explicitly in terms of the natural occupation numbers and the natural orbitals. This leads to an expression for the two-particle reduced density matrix and therefore for the correlation energy functional. This functional is tested for a three-electron Hubbard model where it shows excellent performance both in the weak and strong correlation regimes.     

Almost every pure state of three qubits is completely determined by its two-particle reduced density matrices

In a system of n quantum particles, we define a measure of the degree of irreducible n-way correlation, by which we mean the correlation that cannot be accounted for by looking at the states of n-1 particles. In the case of almost all pure states of three qubits, we show that there is no such correlation: almost every pure state of three qubits is completely determined by its two-particle reduced density matrices.     

Asymptotic behavior of the density for two-particle annihilating exclusion

We consider a stochastic process which presents an evolution of particles of two types,A andB, onZ ^d with annihilations between particles of opposite types. Initially, at each site ofZ ^d, independently of the other sites, we put a particle with probability 2<1 and assign to it one of two types with equal chances. Each particle evolves onZ ^d in the following manner: independently from the others, it waits an exponential time with mean 1, chooses one of its neighboring sites on the latticeZ ^d with equal probabilities, and jumps to the site chosen. If the site to which a particle attempts to move is occupied by another particle of the same type, the jump is suppressed; if it is occupied by a particle of the opposite type, then both are annihilated and disappear from the system. The considered process may serve as a model for the chemical reactionA+Binert. Let (t) denote the density of particles in this process at timet. We prove that there exist absolute finite constantsc(d) andC(d) such that for all sufficiently larget,c(d)t ^–d/4 (t)C(d)t ^–d/4 in the dimensionsd4 andc(d)t ^–1 (t)C(d)t ^–1 in all higher dimensions. This completes and makes more precise the results obtained by us earlier and shows that asymptotically the density behaves like that in a similar process called two-particle annihilating random walks which was studied by Bramson and Lebowitz. Our proofs are based on the approach developed in their and our works. We use the basic properties of random walk and various tools which have been designed to study simple symmetric exclusion processes.     

Asymptotic upper bound of density for two-particle annihilating exclusion

We consider a stochastic process which presents an evolution of particles of two types on ^d with annihilations between particles of opposite types. Initially, at each site of ^d , independently of the other sites, we put a particle with probability 21 and assign to it one of two types with equal chances. Each particle, independently from the others, waits an exponential time with mean 1, chooses one of its neighboring sites on the lattice ^d with equal probabilities, and jumps to the site chosen. If the site to which a particle attempts to move is occupied by another particle of the same type, the jump is suppressed; if it is occupied by a particle of the opposite type, then both are annihilated and disappear from the system. The considered process may serve as a model for the chemical reaction A+B inert. The paper concerns an upper bound of(t), the density of particles in the system at timet. We prove that(t)<t -d/ when t>t() for all>0 in the dimensionsd4 and asymptotically(t) ^–1 in the higher dimensions. In our proofs, we used the ideas and the technique developed by Bramson and Lebowitz and the tools which are customarily used to study a symmetric exclusion process.     

Construct order parameters from the reduced density matrix spectra

In this paper, we try to establish a connection between a quantum information concept, i.e., the mutual information, and the conventional order parameter in condensed matter physics. We show that non-vanishing mutual information between two subsystems separated by a long distance means the existence of long-range orders in the system. By analyzing the spectra of the reduced density matrices that are used to calculate the mutual information, we show how to derive the local order operators that identify various ordered phases in condensed matter physics.     

On variational thermodynamic calculations for liquid metals

It is demonstrated that a recently described ab initio variational thermodynamic calculation for pure liquid metals can be significantly improved by using the hard-sphere Yukawa model instead of the usual hard-sphere model as the reference system.     

Two algorithms for the lower bound method of reduced density matrix theory

We analyze the lower bound method of reduced density matrix theory, a method which obtains a lower bound to the ground state energy of a many-fermion system as well as an approximation to the corresponding reduced density matrix. Our main result is a theorem giving necessary and sufficient conditions for the optimum for the central optimization problem of this method. Based on this theorem we have developed two algorithms for solving this optimization problem. We consider their convergence properties.     

Carcass functions in variational calculations for few-body systems

For variational calculations of molecular and nuclear systems involving a few particles, it is proposed to use carcass basis functions that generalize exponential and Gaussian trial functions. It is shown that the matrix elements of the Hamiltonian are expressed in a closed form for a Coulomb potential, as well as for other popular particle-interaction potentials. The use of such carcass functions in two-center Coulomb problems reduces, in relation to other methods, the number of terms in a variational expansion by a few orders of magnitude at a commensurate or even higher accuracy. The efficiency of the method is illustrated by calculations of the three-particle Coulomb systems μμe, ppe, dde, and tte and the fourparticle molecular systems H₂ and HeH⁺ of various isotopic composition. By considering the example of the _Λ ⁹ Be hypernucleus, it is shown that the proposed method can be used in calculating nuclear systems as well.     

A variational principle for band calculations in the kq-representation

A known variational principle satisfied by Wannier functions is extended to cover free electron-like solids. The extension is achieved by formulating the principle in the kq-representation where Wannier functions of a given band equal to Bloch functions of the same band.     

About efficient quasi-Newtonian schemes for variational calculations in nuclear structure

The Broyden-Fletcher-Goldhaber-Shanno (BFGS) quasi-Newtonian scheme is known as the most efficient scheme for variational calculations of energies. This scheme is actually a member of a one-parameter family of variational methods, known as the Broyden b \beta -family. In some applications to light nuclei using microscopically derived effective Hamiltonians starting from accurate nucleon-nucleon potentials, we actually found other members of the same family which have better performance than the BFGS method. We also extend the Broyden b \beta -family of algorithms to a two-parameter family of rank-three updates which has even better performances.     

Degenerate ground states and a fractional number of electrons in density and reduced density matrix functional theory

For a linear combination of electron densities of degenerate ground states, it is shown that the value of any energy functional is the ground state energy, if the energy functional is exact for ground state densities, size consistent, and translational invariant. The corresponding functional of kinetic and interaction energy is the linear combination of the functionals of the degenerate densities. Without invoking ensembles, it is shown that the energy functional of fractional number electrons is a series of straight lines interpolating its values at integers. These results underscore the importance of grand canonical ensemble formulation in density functional theory.     

Macroscopic cell representation of density matrix equation and optimal choice of projectors by variational principle

We introduce a complete set of projectors on Liouvillespace and a “cell representation” of the equation of motion of the density matrixρ adjusted to the macroscopic observables of the system. Using a variational principle, the projector on the relevant density matrixρ _rel is determined by the postulate that the subdynamics ofρ _rel should include an optimal part of the Liouvillean?. The relation of the reduced subdynamics equation to wellknown master equations is investigated.     

Residual two-body matrix elements for pre-equilibrium calculations

The effective matrix elements which appear in pre-equilibrium calculations in the rate expressions for the residual two-body interactions have been evaluated from analyses of emitted particle energy spectra. Probably because of details in the model formulation, the results are found to depend on the nature of the projectile. They are, however, of reasonable magnitude and show a mass number and excitation energy dependence consistent with predictions based on calculations of mean free paths in nuclear matter. The square of the empirical effective matrix element is found to approximately obey the relation M² = K_aA⁻³E⁻¹ with the values of K_a = 95 MeV³ and 725 MeV³ applying to proton and α-particle induced reactions respectively. The quantities A and E are the mass number and excitation energy of the system respectively.     

Relativistic density functional calculations for Pt2

First full-relativistic density functional calculations with the extension of the spin-polarization functional for the relativistic density functional theory in their collinear and noncollinear form are presented here for the molecular system Pt2. The agreement with experiment is very good.     

Spectral power density calculations for pulsed Doppler

Range-gated pulsed Doppler can be used to make localized velocity measurements within a blood vessel. A spectral flow profile can be created by stepping a sufficiently small sample volume across the lumen, but no set of spectra will correspond directly to the true velocity profile. Spectral flow profiles are affected by a complex interplay between different sources of spectral broadening. In this study we developed a systematic theoretical method which allows spectral power density functions to be calculated under a very wide range of conditions, and used it to obtain simulated flow spectra. The model was formulated analytically. It is based on the weighted-volume approach and incorporates, through the concept of a spread function, the intrinsic spectral broadening associated with a focused transducer. It can be applied for arbitrary values of the spread parameter; for non-uniform beam profiles; with maximal (continuous wave-type) or minimal (pulse wave-type) range-gated sample volumes; and for beams that intersect the flow tube axis, or are off centre. Results are presented for a Gaussian beam and parabolic flow. Simulated spectral flow profiles are given which illustrate how a profile's appearance can be altered by the different sources of spectral broadening.     

Comparison between different computational schemes for variational calculations in nuclear structure

We compare several iteration methods for angular-momentum- and parity-projected Hartree-Fock calculations. We used the Anderson update, the modified Broyden method, newly introduced in nuclear-structure calculations, and variants of the Broyden-Fletcher-Goldhaber-Shanno methods (BFGS). We performed ground-state calculations for ¹⁸C and ⁶Li using the two-body Hamiltonian obtained from the CDBonn-2000 potential via the Lee-Suzuki renormalization method. We found that BFGS methods are superior to both the Anderson update and to the modified Broyden method. In the case of ⁶Li we found that the Anderson update and modified Broyden method do not converge to the angular-momentum- and parity-projected Hartree-Fock minimum. The reason is traced back to the lack of a mechanism that guarantees a decrease of the energy from one iteration to the next and to the fact that these methods guarantee a stationary solution rather than a minimum of the energy.