Geometric bounds of energy of many-particle quantum-mechanical systems

The energy bounds are constructed for the ground state of many-particle Coulomb and gravitational systems using the method of a model Schrödinger equation for a correlated exponential wave function. The method is based on geometric inequalities for average values of cosines of the angles of the triangles formed by triples of particles and does not require calculations of the wave functions. Two-sided energy bounds for an n-particle gravitational system are derived by using this method.     

Stochastic time-dependent current-density-functional theory

A time-dependent current-density-functional theory for many-particle systems in interaction with arbitrary external baths is developed. We prove that, given the initial quantum state |Psi0> and the particle-bath interaction operator, two external vector potentials A(r,t) and A'(r,t) that produce the same ensemble-averaged current density, j(r,t), must necessarily coincide up to a gauge transformation. This result greatly expands the applicability of time-dependent density-functional theory to open quantum systems, and allows for first-principles calculations of many-particle time evolution beyond Hamiltonian dynamics.     

Quantum-trajectory approach to time-dependent transport in mesoscopic systems with electron-electron interactions

It is proved that many-particle Bohm trajectories can be computed from single-particle time-dependent Schr?dinger equations. From this result, a practical algorithm for the computation of transport properties of many-electron systems with exchange and Coulomb correlations is derived. As a test, two-particle Bohm trajectories in a tunneling scenario are compared to exact results with an excellent agreement. The algorithm opens the path for implementing a many-particle quantum transport (Monte Carlo) simulator, beyond the Fermi liquid paradigm.     

High-order convergent expansions for quantum many particle systems

We review recent advances in the calculations of high-order convergent expansions for quantum many-particle systems. Calculations for ground state properties, including correlation functions and static susceptibilities, for spin models as well as for models of many fermions, such as Hubbard and Kondo models, are discussed. A historical perspective to the subject is provided. Recently important technical advances have been made in perturbative calculations of the excitation spectra of quantum many-particle systems, which enable the calculation of these spectra to high orders. The method, along with its applications, are explained. Fairly comprehensive, though simplified, algorithms for generating lists of relevant clusters, their lattice embeddings and subclusters are presented. The perturbative recursion relations and their computer implementation are also discussed in detail. A compilation is made of various series expansion studies that have been carried out for condensed matter problems. The scope and limitations of these methods are explained, and several open problems are noted.     

Correlated complex exponential wave functions for atomic-molecular systems

The application of flexible correlated complex exponential basis functions depending on all inter-particle distances in precision variational computations of atomic-molecular systems is considered. In contrast to three-particle systems, the application of such functions for four-particle systems is hindered by the cumber-some nature of the multistep algorithm of evaluation of the integrals determining the matrix elements of the energy operator. Transformations reducing the number of integrals to be evaluated are carried out. As a result, the computation volume is reduced by a factor of six: instead of 43 integrals, it is sufficient to take 6 integrals of the Coulomb interaction of pairs of particles and the overlap integral. The method of direct construction of formulas for many-particle integrals is discussed.     

Interaction and local magnetic moments of metal phthalocyanine and tetraphenylporphyrin molecules on noble metal surfaces

In order to understand the Kondo effect observed in molecular systems, first-principles calculations have been widely used to predict the ground state properties of molecules on metal substrates. In this work, the interaction and the local magnetic moments of magnetic molecules （3d-metal phthalocyanine and tetraphenylporphyrin molecules） on noble metal surfaces are investigated based on the density functional theory. The calculation results show that the dz2 orbital of the transition metal atom of the molecule plays a dominant role in the molecule-surface interaction and the adsorption energy exhibits a simple declining trend as the adsorption distance increases. In addition, the Au（111） surface generally has a weak interaction with the adsorbed molecule compared with the Cu（ll 1） surface and thus serves as a better candidate substrate for studying the Kondo effect. The relation between the local magnetic moment and the Coulomb interaction U is examined by carrying out the GGA＋U calculation according to Dudarev＇s scheme. We find that the Coulomb interaction is essential for estimating the local magnetic moment in molecule-surface systems, and we suggest that the reference values of parameter U are 2 eV for Fe and 2-3 eV for Co.     

On the Coulomb interaction in granular systems

The previous theories on the behaviour of the conductivity of high-resistivity granular metals are analysed in terms of the Coulomb interaction between the charge carriers. In these theories a non-interacting system of carriers is considered, but it turns out that the Coulomb interaction is involved elsewhere in the calculations. Leaving out this interaction is shown to be a rather wrong assumption. The application of the Efros-Shklovskii theory leads to a real Coulomb gap. A second method is used to confirm the existence of this gap, which width is determined. The results we obtain seem to be consistent with those obtained on the systems with impurities.     

Linear response within the projector-based renormalization method: many-body corrections beyond the random phase approximation

The explicit evaluation of linear response coefficients for interacting many-particle systems still poses a considerable challenge to theoreticians. In this work we use a novel many-particle renormalization technique, the so-called projector-based renormalization method, to show how such coefficients can systematically be evaluated. To demonstrate the prospects and power of our approach we consider the dynamical wave-vector dependent spin susceptibility of the two-dimensional Hubbard model and also determine the subsequent magnetic phase diagram close to half-filling. We show that the superior treatment of (Coulomb) correlation and fluctuation effects within the projector-based renormalization method significantly improves the standard random phase approximation results.     

A New Method and a New Scaling for Deriving Fermionic Mean-Field Dynamics

We introduce a new method for deriving the time-dependent Hartree or Hartree-Fock equations as an effective mean-field dynamics from the microscopic Schrödinger equation for fermionic many-particle systems in quantum mechanics. The method is an adaption of the method used in Pickl (Lett. Math. Phys. 97 (2) 151–164 2011) for bosonic systems to fermionic systems. It is based on a Gronwall type estimate for a suitable measure of distance between the microscopic solution and an antisymmetrized product state. We use this method to treat a new mean-field limit for fermions with long-range interactions in a large volume. Some of our results hold for singular attractive or repulsive interactions. We can also treat Coulomb interaction assuming either a mild singularity cutoff or certain regularity conditions on the solutions to the Hartree(-Fock) equations. In the considered limit, the kinetic and interaction energy are of the same order, while the average force is subleading. For some interactions, we prove that the Hartree(-Fock) dynamics is a more accurate approximation than a simpler dynamics that one would expect from the subleading force. With our method we also treat the mean-field limit coupled to a semiclassical limit, which was discussed in the literature before, and we recover some of the previous results. All results hold for initial data close (but not necessarily equal) to antisymmetrized product states and we always provide explicit rates of convergence.     

Integrals in the theory of four-particle atomic-molecular systems

Explicit expressions for four-particle Coulomb interaction integrals and overlap integrals for exponential basis functions dependent on five interparticle distances have been obtained. These formulas significantly simplify calculations in comparison with the general algorithm and are free from uncertainties arising in its application. The values of the integrals under consideration are calculated for a number of points forbidden in the general algorithm. The results obtained are applicable to analysis of four-particle integrals of the general form and calculation of four-particle atomic-molecular systems with partial allowance for the correlation of particle motion.     

Asymptotic Normalization Coefficients in a Potential Model Involving Forbidden States

It is shown that values obtained for asymptotic normalization coefficients by means of a potential fitted to experimental data on elastic scattering depend substantially on the presence and the number n of possible forbidden states in the fitted potential. The present analysis was performed within exactly solvable potential models for various nuclear systems and various potentials without and with allowance for Coulomb interaction. Various methods for changing the number n that are based on the use of various versions of the change in the parameters of the potential model were studied. A compact analytic expression for the asymptotic normalization coefficients was derived for the case of the Hulthén potential. Specifically, the d + α and α + ¹²C systems, which are of importance for astrophysics, were examined. It was concluded that an incorrect choice of n could lead to a substantial errors in determining the asymptotic normalization coefficients. From the results of our calculations, it also follows that, for systems with a low binding energy and, as a consequence, with a large value of the Coulomb parameter, the inclusion of the Coulomb interaction may radically change the asymptotic normalization coefficients, increasing them sharply.     

Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials

Ab initio determination of model Hamiltonian parameters for strongly correlated materials is a key issue in applying many-particle theoretical tools to real narrow-band materials. We propose a selfcontained calculation scheme to construct, with an ab initio approach, and solve such a Hamiltonian. The scheme uses a Wannier-function-basis set, with the Coulomb interaction parameter U obtained specifically for theseWannier functions via constrained Density functional theory (DFT) calculations. The Hamiltonian is solved by Dynamical Mean-Field Theory (DMFT) with the effective impurity problem treated by the Quantum Monte Carlo (QMC) method. Our scheme is based on the pseudopotential plane-wave method, which makes it suitable for developments addressing the challenging problem of crystal structural relaxations and transformations due to correlation effects. We have applied our scheme to the “charge transfer insulator” material nickel oxide and demonstrate a good agreement with the experimental photoemission spectra.     

Algebraic connectivity analysis in molecular electronic structure theory I: coulomb potential,tensor connectivity, ε-approximation

In this (first) paper we attempt to generalize the notion of tensor connectivity, subsequently studying how this property is affected in different tensorial operations. We show that the often implied corollary of the linked diagram theorem, namely individual size-extensivity of arbitrary connected closed diagrams, can be violated in Coulomb systems. In particular, the assumption of the existence of localized Hartree–Fock orbitals is generally incompatible with the individual size-extensivity of connected closed diagrams when the interaction tensor is generated by the true two-body part of the electronic Hamiltonian. Thus, in general, size-extensivity of a many-body method may originate in specific cancellations of super-extensive quantities, breaking the convenient one-to-one correspondence between the connectivity of arbitrary many-body equations and the size-extensivity of the expectation values evaluated by those equations (for example, when certain diagrams are discarded from the method). Nevertheless, assuming that many-body equations are evaluated for a stable many-particle system, it is possible to introduce a workaround, called the ε-approximation, which restores the individual size-extensivity of an arbitrary connected closed diagram, without qualitatively affecting the asymptotic behavior of the computed expectation values. No assumptions concerning the periodicity of the system and its strict electrical neutrality are made.     

Theoretical ELNES using one-particle and multi-particle calculations

One-, two-, and many-particle calculations for electron-energy-loss near-edge structures (ELNES) are reviewed. The most important point for the ELNES calculation is the proper introduction of the core-hole effect. By introducing the core-hole effect in a sufficiently large supercell, one-particle calculations are applicable to the ELNES of many edges. On the other hand, the two-particle interaction between the excited electron and the core-hole, namely the excitonic effect, is significant in the K edges of very light elements and the L_2,3 edges of Mg and Al. Many-particle interactions, including both electron–electron and electron–hole interactions, are indispensable for the L_2,3 edges of transition metals and the M_4,5 edges of lanthanides, namely white lines. In this review, we present the basics, methodologies, and some applications of one-, two-, and many-particle calculations. In addition, importance of momentum transfer vector in the ELNES calculations for comparison with the experiments is discussed.     

Persistent currents in mesoscopic rings

The discrepancy between measured values of the persistent current in mesoscopic rings and theoretical calculations based upon the model of independent electrons moving in a random potential is discussed. Some attempts at including the Coulomb interaction between electrons are reviewed, and results of model calculations are presented.     

Pressure and Stress Tensor in a Yukawa Fluid

Systems of particles interacting through a screened Coulomb potential of the Debye–Yukawa form are considered. The pressure is obtained from the stress tensor of the field corresponding to the Yukawa interaction, by a suitable statistical average. This approach is especially appropriate for systems living in a curved space. In a curved space, a self contribution to the pressure appears, and it is essential to take it into account for retrieving a correct pressure when the Yukawa interaction tends to the Coulomb interaction.     

Borromean Windows for Three-Particle Systems under Screened Coulomb Interactions

We have carried out calculations to search Borromean windows(BWs) for 11 different three-body systems interacting with screened Coulomb(Yukawa-type) potentials using Hylleraas-type wave functions within the framework of a variational approach. The critical values of the screening parameters for the ground states of the systems under consideration are reported for which the three-body systems are stable, while all the possible fragments are unbound;that is, it shows windows for Borromean binding.