Excited states from range-separated density-functional perturbation theory

We explore the possibility of calculating electronic excited states by using perturbation theory along a range-separated adiabatic connection. Starting from the energies of a partially interacting Hamiltonian, a first-order correction is defined with two variants of perturbation theory: a straightforward perturbation theory and an extension of the Görling–Levy one that has the advantage of keeping the ground-state density constant at each order in the perturbation. Only the first, simpler, variant is tested here on the helium and beryllium atoms and on the hydrogen molecule. The first-order correction within this perturbation theory improves significantly the total ground- and excited-state energies of the different systems. However, the excitation energies mostly deteriorate with respect to the zeroth-order ones, which may be explained by the fact that the ionisation energy is no longer correct for all interaction strengths. The second (Görling–Levy) variant of the perturbation theory should improve these results but has not been tested yet along the range-separated adiabatic connection.     

Perturbative and nonperturbative parts of eigenstates and local spectral density of states: the wigner-band random-matrix model

The Wigner-band random-matrix model is studied by making use of a generalization of Brillouin-Wigner perturbation theory. Energy eigenfunctions are shown to be divided into perturbative and nonperturbative parts. Several perturbation strengths predicted by the perturbation theory are found to play important roles in the variation of the shape of the local spectral density of states with perturbation strength.     

The roles of extrinsic periodic information on the stability of stock price

The perturbation expansion for the nonlinear Schrödinger equation with a random potential that was developed in earlier works by some of us is extended to higher orders. As the order is increased a solution that is valid for longer time can be found. In particular it is found that Anderson localization persists in the fifth and sixth orders for times when perturbation theory is valid. The perturbation expansion is asymptotic and for the value of the nonlinearity parameter used, the fifth order is the optimal order of the perturbation theory. There are indications that for the sixth order perturbation theory may not be valid.     

Modified Perturbation Theory of an Anharmonic Oscillator

A modification of the perturbation theory of a symmetrical anharmonic oscillator is suggested. A more complex zero-order approximation of perturbation theory that considers to a certain degree anharmonicities is chosen rather than a harmonic oscillator model. This approximation is an analog of the self-consistent field model well known in the theory of many-particle systems. A comparison of modified and conventional perturbation theories demonstrates that the modified perturbation theory has much wider applicability range. It can be used for larger values of the parameters at which the conventional perturbation theory becomes inapplicable, namely, for strong anharmonicity and upper energy levels.     

Ring currents and proton magnetic resonance in aromatic molecules

The molecular orbital theory is adapted to the calculation of magnetic shielding constants in aromatic molecules. The usual lcao perturbation theory is generalized to take account of the imaginary perturbation due to an external magnetic field. The induced field at a point is then calculated by inserting a test dipole, adopting approximations due to London, and using the perturbation theory to evaluate a coupling energy. The results differ somewhat from those obtained in a rather different manner by Pople.     

Pressure influence on the ferromagnetic resonance in ferrodielectrics

The pressure influence on the ferromagnetic resonance (FMR) is considered. Magnetostatic mode coupling caused by sample compression is taken into account by means of a perturbation theory. Two simple models are considered for strong coupling when perturbation theory works badly.     

The Wigner Band Random Matrix Model: Studied from the View Point of a Generalization of Brillouin- Wigner Perturbation Theory

The Wigner band random matrix model is studied by making use of a generalization of Brillouin-Wigner perturbation theory. Energy eigenfunctions are shown to be divided into perturbative and nonperturbative parts. A relation between the average shape of eigenstates and that of the so-called local spectral density of states (LDOS) is derived by making use of some properties of energy eigenfunctions drawn from numerical results. Several perturbation strengths predicted by the perturbation theory are found to play important roles in the variation of the shape of the LDOS with perturbation strength.     

Phase transitions in systems with a finite number of dominant ground states

We develop a theory of low-temperature phases of discrete lattice systems which is guided by formal perturbation theory, and which in turn yields its rigorous justification. The theory applies to many systems with an infinite number of ground states for which the perturbation theory predicts a finite number of low-temperature phases. We illustrate it on a number of examples.     

Perturbation theory for projected states in the pairing force model: (II). The problem of convergence

In a previous paper second-order calculations were carried out on the two-level pairing force model using perturbation theory for projected states and the results were compared with those of BCS or ordinary perturbation theory. In the present paper criteria for convergence are applied to two different forms of the perturbation series for both the projected and ordinary perturbation theories. It is found that the superior results obtained for the convergence rates in the projected theory tally neatly with the results of the second-order calculations, and give further support to the use of the projected perturbation theory.     

Improved uncoupled Hartree-Fock perturbation theory

Various uncoupling schemes used in the first-order Hartree-Fock perturbation theory are compared. The analysis and extraction of the most important terms in the coupled Hartree-Fock perturbation scheme leads to a definition of the new functional for the determination of the first-order perturbed orbitals. This new functional represents an alternative uncoupling scheme for the first-order Hartree-Fock perturbation theory. Some special cases of real and pure imaginary perturbations and also the connections with previously proposed uncoupling schemes are discussed.

The uncoupling procedure proposed in this paper is illustrated by electric dipole polarizability calculations for some Be- and Ne-like atomic systems. The results obtained are almost as good as those calculated by using coupled Hartree-Fock perturbation theory.     

Time dependent canonical perturbation theory I: General theory

In this communication, we reanalyze the causes of the singularities of canonical perturbation theory and show that some of these singularities can be removed by using time-dependent canonical perturbation theory. A study of the local and global properties (in terms of the perturbation parameter) is also undertaken.     

Invariant exchange perturbation theory for multicenter systems and its application to the calculation of magnetic chains in manganites

The formalism of exchange perturbation theory is presented with regard to the general principles of constructing an antisymmetric vector with the use of the Young diagrams and tableaux in which the coordinate and spin parts are not separated. The form of the energy and wave function corrections coincides with earlier obtained expressions, which are reduced in the present paper to a simpler form of a symmetry-adapted perturbation operator, which preserves all intercenter exchange contributions. The exchange perturbation theory (EPT) formalism itself is presented in the standard form of invariant perturbation theory that takes into account intercenter electron permutations between overlapping nonorthogonal states. As an example of application of the formalism of invariant perturbation theory, we consider the magnetic properties of perovskite manganites La_1/3Ca_2/3MnO₃ that are associated with the charge and spin ordering in magnetic chains of manganese. We try to interpret the experimental results obtained from the study of the effect of doping the above alloys by the model of superexchange interaction in manganite chains that is constructed on the basis of the exchange perturbation theory (EPT) formalism. The model proposed makes it possible to carry out a quantitative analysis of the effect of substitution of manganese atoms by doping elements with different electron configurations on the electronic structure and short-range order in a magnetic chain of manganites.     

On the equivalence of standard and covariant perturbation series in non-polynomial pion lagrangian field theory

Recently a covariant perturbation approach has been developed to give a perturbation expansion of the chiral-invariant pion theory which does not depend on the choice of pion coordinates. We prove that this covariant approach is equivalent to standard perturbation theory. Our method explicitly shows how one can express covariant graphs by contributions of non-covariant ones and vice versa. We neglect contributions vanishing on the mass shell.     

United-atom projected perturbation theory for a homonuclear diatomic molecule

It is observed that the Byers-Brown united-atom perturbation theory corresponds to a particular version of the perturbation theory for projected states. Another, more localized version of the theory is suggested and tested on a solvable model.     

Perturbation Theory for Open Two-Level Nonlinear Quantum Systems

Perturbation theory is an important tool in quantum mechanics. In this paper, we extend the traditional perturbation theory to open nonlinear two-level systems, treating decoherence parameterγ as a perturbation. By this virtue, we give a perturbative solution to the master equation, which describes a nonlinear open quantum system. The results show that for small decoherence rateγ, the ratio of the nonlinear rate C to the tunneling coefficient V (i.e., r=C/V) determines the validity of the perturbation theory. For small ratio r, the perturbation theory is valid, otherwise it yields wrong results.     

The role of higher-order terms in perturbation approaches to the monomer and bonding contributions in a SAFT-type equation of state for square-well chain fluids

A perturbation theory for square-well chain fluids is developed within the scheme of the (generalised) Wertheim thermodynamic perturbation theory. The theory is based on the Pavlyukhin parametrisations [Y. T. Pavlyukhin, J. Struct. Chem. 53, 476 (2012)] of their simulation data for the first four perturbation terms in the high temperature expansion of the Helmholtz free energy of square-well monomer fluids combined with a second-order perturbation theory for the contact value of the radial distribution function of the square-well monomer fluid that enters into bonding contribution. To obtain the latter perturbation terms, we have performed computer simulations in the hard-sphere reference system. The importance of the perturbation terms beyond the second-order one for the monomer fluid and of the approximations of different orders in the bonding contribution for the chain fluids in the predicted equation of state, excess energy and liquid–vapour coexistence densities is analysed.     

Hartree-Fock perturbation theory for systems with one-particle perturbation

The Hartree-Fock perturbation theory for theN-electron system with a one-particle perturbation is rederived using the resolvent operator formalism. It is shown that the second-order contribution to the total energy can be expressed in a compact form using a properly defined effective one-particle operator. Relations of the Hartree-Fock perturbation theory with both the many-body theory and the regular Hartree-Fock formalism are discussed.     

Non-Gaussian statistics of soliton timing jitter induced by amplifier noise

Based on first-order perturbation theory of the soliton, the Gordon-Haus timing jitter induced by amplifier noise is found to be non-Gaussian distributed. Both frequency and timing jitter have larger tail probabilities than Gaussian distribution given by the linearized perturbation theory. The timing jitter has a larger discrepancy from Gaussian distribution than does the frequency jitter.     

简并基态最陡下降微扰理论

本文证明,Cioslowski所引入的一个全新的量子力学计算方案,非简并基态最陡下降微扰理论,通过按对称性选择合适的零级试探波函数后,可以处理简并基态的微扰分裂问题由于最陡下降微扰理论既避免了通常的其他微扰理论需要对各个基矢量无限求和的或求解一组微分方程的缺陷,又具有逐步迭代改善计算结果的优点,本文引进的计算方案可望在原子分子及其他多粒子体系能级的微扰分裂计算中得到广泛应用。 关键词：     

Green's function equations of motion for a many-fermion system: II. Inhomogeneous system at finite temperature

The equations of motion for many-time causal Green's functions are extended to an inhomogeneous many-fermion system at finite temperature. The boundary condition that the perturbation vanishes in the remote past and distant future (adiabatic hypothesis) is used to determine the unperturbed propagator. The temperature enters the theory only as a parameter. Thus there is no need for analytic continuations in the complex temperature-time plane. The theory is used to derive thermal Hartree-Fock theory and Wick's theorem at finite temperature. A linked cluster perturbation expansion at finite temperature is obtained by iterating the equations of motion, without unlinked disconnected diagrams even appearing. After integration over frequency, the present theory gives the perturbation theory rules in terms of global propagators that Baym and Sessler obtained from the imaginary-time theory.