Rayleigh-Schroedinger-Goldstone variational perturbation theory for many fermion systems

We present a Rayleigh-Schroedinger-Goldstone perturbation formalism for many fermion systems. Based on this formalism, variational perturbation scheme which goes beyond the Gaussian approximation is developed. In order to go beyond the Gaussian approximation, we identify a parent Hamiltonian which has an effective Gaussian vacuum as a variational solution and carry out further perturbation with respect to the renormalized interaction using Goldstone's expansion. Perturbation rules for the ground state wavefunctional and energy are found. Useful commuting relations between operators and the Gaussian wavefunctional are also found, which could reduce the calculational efforts substantially. As examples, we calculate the first order correction to the Gaussian wavefunctional and the second order correction to the ground state of an electron gas system with the Yukawa-type interaction.Comment: 11pages, 1figur

Uniform Electron Gases. II. The Generalized Local Density Approximation in One Dimension

We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius \rs and a two-electron hole curvature parameter $\eta$ at each point in space. The gLDA reduces to the LDA when applied to the infinite homogeneous electron gas but, unlike the LDA, is is also exact for finite uniform electron gases on spheres. We present an explicit gLDA functional for the correlation energy of electrons that are confined to a one-dimensional space and compare its accuracy with LDA, second- and third-order M{\o}ller-Plesset perturbation energies and exact calculations for a variety of inhomogeneous systems.Comment: 26 pages, 2 figures, accepted for publication in Journal of Chemical Physic

Second-order electronic correlation effects in a one-dimensional metal

The Pariser-Parr-Pople (PPP) model of a single-band one-dimensional (1D) metal is studied at the Hartree-Fock level, and by using the second-order perturbation theory of the electronic correlation. The PPP model provides an extension of the Hubbard model by properly accounting for the long-range character of the electron-electron repulsion. Both finite and infinite version of the 1D-metal model are considered within the PPP and Hubbard approximations. Calculated are the second-order electronic-correlation corrections to the total energy, and to the electronic-energy bands. Our results for the PPP model of 1D metal show qualitative similarity to the coupled-cluster results for the 3D electron-gas model. The picture of the 1D-metal model that emerges from the present study provides a support for the hypothesis that the normal metallic state of the 1D metal is different from the ground state.Comment: 21 pages, 16 figures; v2: small correction in title, added 3 references, extended and reformulated a few paragraphs (detailed information at the end of .tex file); added color to figure

Screened exchange corrections to the random phase approximation from many-body perturbation theory

The random phase approximation (RPA) systematically overestimates the magnitude of the correlation energy and generally underestimates cohesive energies. This originates in part from the complete lack of exchange terms, which would otherwise cancel Pauli exclusion principle violating (EPV) contributions. The uncanceled EPV contributions also manifest themselves in form of an unphysical negative pair density of spin-parallel electrons close to electron-electron coalescence. We follow considerations of many-body perturbation theory to propose an exchange correction that corrects the largest set of EPV contributions while having the lowest possible computational complexity. The proposed method exchanges adjacent particle/hole pairs in the RPA diagrams, considerably improving the pair density of spin-parallel electrons close to coalescence in the uniform electron gas (UEG). The accuracy of the correlation energy is comparable to other variants of Second Order Screened Exchange (SOSEX) corrections although it is slightly more accurate for the spin-polarized UEG. Its computational complexity scales as $\mathcal O(N^5)$ or $\mathcal O(N^4)$ in orbital space or real space, respectively. Its memory requirement scales as $\mathcal O(N^2)$

Renormalized Second-order Perturbation Theory for The Electron Correlation Energy: Concept, Implementation, and Benchmarks

We present a renormalized second-order perturbation theory (rPT2), based on a Kohn-Sham (KS) reference state, for the electron correlation energy that includes the random-phase approximation (RPA), second-order screened exchange (SOSEX), and renormalized single excitations (rSE). These three terms all involve a summation of certain types of diagrams to infinite order, and can be viewed as "renormalization" of the 2nd-order direct, exchange, and single excitation (SE) terms of Rayleigh-Schr\"odinger perturbation theory based on an KS reference. In this work we establish the concept of rPT2 and present the numerical details of our SOSEX and rSE implementations. A preliminary version of rPT2, in which the renormalized SE (rSE) contribution was treated approximately, has already been benchmarked for molecular atomization energies and chemical reaction barrier heights and shows a well balanced performance [Paier et al, New J. Phys. 14, 043002 (2012)]. In this work, we present a refined version of rPT2, in which we evaluate the rSE series of diagrams rigorously. We then extend the benchmark studies to non-covalent interactions, including the rare-gas dimers, and the S22 and S66 test sets. Despite some remaining shortcomings, we conclude that rPT2 gives an overall satisfactory performance across different chemical environments, and is a promising step towards a generally applicable electronic structure approach.Comment: 16 pages, 11 figure

Antiphased Cyclotron-Magnetoplasma Mode in a Quantum Hall System

An antiphased magnetoplasma (MP) mode in a two-dimensional electron gas (2DEG) has been studied by means of inelastic light scattering (ILS) spectroscopy. Unlike the cophased MP mode it is purely quantum excitation which has no classic plasma analogue. It is found that zero momentum degeneracy for the antiphased and cophased modes predicted by the first-order perturbation approach in terms of the {\it e-e} interaction is lifted. The zero momentum energy gap is determined by a negative correlation shift of the antiphased mode. This shift, observed experimentally and calculated theoretically within the second-order perturbation approach, is proportional to the effective Rydberg constant in a semiconductor material.Comment: Submitted to Phys. Rev.

Explicitly correlated plane waves: Accelerating convergence in periodic wavefunction expansions

We present an investigation into the use of an explicitly correlated plane wave basis for periodic wavefunction expansions at the level of second-order M{\o}ller-Plesset perturbation theory (MP2). The convergence of the electronic correlation energy with respect to the one-electron basis set is investigated and compared to conventional MP2 theory in a finite homogeneous electron gas model. In addition to the widely used Slater-type geminal correlation factor, we also derive and investigate a novel correlation factor that we term Yukawa-Coulomb. The Yukawa-Coulomb correlation factor is motivated by analytic results for two electrons in a box and allows for a further improved convergence of the correlation energies with respect to the employed basis set. We find the combination of the infinitely delocalized plane waves and local short-ranged geminals provides a complementary, and rapidly convergent basis for the description of periodic wavefunctions. We hope that this approach will expand the scope of discrete wavefunction expansions in periodic systems.Comment: 15 pages, 13 figure

Screened Exchange Corrections to the Random Phase Approximation from Many-Body Perturbation Theory

The random phase approximation (RPA) systematically overestimates the magnitude of the correlation energy and generally underestimates cohesive energies. This originates in part from the complete lack of exchange terms that would otherwise cancel Pauli exclusion principle violating (EPV) contributions. The uncanceled EPV contributions also manifest themselves in form of an unphysical negative pair density of spin parallel electrons close to electron-electron coalescence. We follow considerations of many-body perturbation theory to propose an exchange correction that corrects the largest set of EPV contributions, while having the lowest possible computational complexity. The proposed method exchanges adjacent particle/hole pairs in the RPA diagrams, considerably improving the pair density of spin-parallel electrons close to coalescence in the uniform electron gas (UEG). The accuracy of the correlation energy is comparable to other variants of second-order screened exchange (SOSEX) corrections although it is slightly more accurate for the spin-polarized UEG. Its computational complexity scales as O(N-5) or O(N-4) in orbital space or real space, respectively. Its memory requirement scales as O(N-2)

Variational perturbation approach to the Coulomb electron gas

The efficiency of the variational perturbation theory [Phys. Rev. C {\bf 62}, 045503 (2000)] formulated recently for many-particle systems is examined by calculating the ground state correlation energy of the 3D electron gas with the Coulomb interaction. The perturbation beyond a variational result can be carried out systematically by the modified Wick's theorem which defines a contraction rule about the renormalized perturbation. Utilizing the theorem, variational ring diagrams of the electron gas are summed up. As a result, the correlation energy is found to be much closer to the result of the Green's function Monte Carlo calculation than that of the conventional ring approximation is.Comment: 4 pages, 3 figure