Related papers: Numerical integration for ab initio many-electron …
In this work we present a novel strategy to evaluate multi-variable integrals with quantum circuits. The procedure first encodes the integration variables into a parametric circuit. The obtained circuit is then derived with respect to the…
A simple integral representation is derived for the quasiclassical Green function of the Dirac equation in an arbitrary spherically-symmetric decreasing external field. The consideration is based on the use of the quasiclassical radial wave…
The single particle energies obtained in a Kohn--Sham density functional theory (DFT) calculation are generally known to be poor approximations to electron excitation energies that are measured in transport, tunneling and spectroscopic…
We use an all-electron implementation of the GW approximation to analyze several possible sources of error in the theory and its implementation. Among these are convergence in the polarization and Green's functions, the dependence of QP…
We demonstrate that a machine learning framework based on kernel ridge regression can encode and predict the self-energy of one-dimensional Hubbard models using only mean-field features such as static and dynamic Hartree-Fock quantities and…
We consider the eigenvalue problem $K x = \lambda x$. Our analysis focuses on the convergence rates of eigenvalue and spectral subspace approximations for compact linear integral operator $K$ with Green's kernels. By employing orthogonal…
We present a new all-electron, augmented-wave implementation of the GW approximation using eigenfunctions generated by a recent variant of the full-potential LMTO method. The dynamically screened Coulomb interaction W is expanded in a mixed…
We calculate eigenvalues of one-dimensional quantum-systems by the exact numerical solution of the Lippmann-Schwinger equation, analogous to the scattering problem. To illustrate our method, we treat elementary problems: the harmonic and…
A new integration technique for multi-loop Feynman integrals, called the matrix method, is developed and then applied to the divergent part of the overlapping two-loop quark self-energy function $\,i\Sigma\,$ in the light- cone gauge. It is…
There is increasing interest in many-body perturbation theory as a practical tool for the calculation of ground-state properties. As a consequence, unambiguous sum rules such as the conservation of particle number under the influence of the…
The energy correction associated with the self-energy diagram is the leading (in magnitude) and fundamental (in significance) contribution to the Lamb shift in highly charged ions. Conventional approaches to this correction rely on…
The GW approximation is a cornerstone of many-body perturbation theory for computing single-particle excitations, yet it fundamentally breaks down in strongly correlated systems where the single-reference picture fails. To overcome this…
We present a method for the calculation of dynamical correlation functions of quantum impurity systems out of equilibrium using Wilson's numerical renormalization group. Our formulation is based on a complete basis set of the Wilson chain…
The theory of Nonequilibrium Green functions (NEGF) has seen a rapid development over the recent three decades. Applications include diverse correlated many-body systems in and out of equilibrium. Very good agreement with experiments and…
The complex absorbing potential (CAP) formalism has been successfully employed in various wavefunction-based methods to study electronic resonance states. In contrast, Green's function-based methods are widely used to compute ionization…
This article presents a novel approach to enhance the accuracy of classical quadrature rules by incorporating correction terms. The proposed method is particularly effective when the position of an isolated discontinuity in the function and…
Loop diagram calculations typically rely on reduction to a finite set of master integrals in $4 - 2\epsilon$ dimensions. It has been shown that for any problem, the masters can be chosen so that their coefficients are finite as $\epsilon…
The structure of nucleon self-energy in nuclear matter is evaluated for various realistic models of the nucleon-nucleon (NN) interaction. Starting from the Brueckner-Hartree-Fock approximation without the usual angle-average approximation,…
The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…
We develop efficient numerical integration methods for computing an integral whose integrand is a product of a smooth function and the Gaussian function with a small standard deviation. Traditional numerical integration methods applied to…