Related papers: Numerical integration for ab initio many-electron …
We present an embedding scheme for periodic systems that facilitates the treatment of the physically important part (here the unit cell) with advanced electronic-structure methods, that are computationally too expensive for periodic…
We present an approach for self-consistent calculations of the many-body Green function in transition metals. The distinguishing feature of our approach is the use of the one-site approximation and the self-consistent quasiparticle wave…
The calculation of self-energy corrections to the electron bands of a metal requires the evaluation of the intraband contribution to the polarizability in the small-q limit. When neglected, as in standard GW codes for semiconductors and…
The many-body Green's function provides access to electronic properties beyond density functional theory level in ab inito calculations. In this manuscript, we propose a deep learning framework for predicting the finite-temperature Green's…
We present a tight-binding based GW approach for the calculation of quasiparticle energy levels in confined systems such as molecules. Key quantities in the GW formalism like the microscopic dielectric function or the screened Coulomb…
This paper considers the approximation of spatial convolution with a given radial integral kernel. Previous studies have demonstrated that approximating spatial convolution using a system of partial differential equations (PDEs) can…
We revisit the volume Green's function integral equation for modelling light scattering with discretization strategies as well as numerical integration recipes borrowed from finite element method. The merits of introducing finite element…
We implement and investigate the numerical properties of a new family of integrators connecting both variants of the symplectic Euler schemes, and including an alternative to the classical symplectic mid-point scheme, with some additional…
We present an implementation of the $GW$ space-time approach that allows cubic-scaling all-electron calculations with standard Gaussian basis sets without exploiting any localization nor sparsity considerations. The independent-electron…
The $GW$ approximation has recently gained increasing attention as a viable method for the computation of deep core-level binding energies as measured by X-ray photoelectron spectroscopy (XPS). We present a comprehensive benchmark study of…
The GW approximation of many-body perturbation theory is an accurate method for computing electron addition and removal energies of molecules and solids. In a canonical implementation, however, its computational cost is $O(N^4)$ in the…
We implement a full nonlinear optimization method to fit continuum states with complex Gaussians. The application to a set of regular scattering Coulomb functions allows us to validate the numerical feasibility, to explore the range of…
We present a Kernel Ridge Regression (KRR) based supervised learning method combined with Genetic Algorithms (GAs) for the calculation of quasiparticle energies within Many-Body Green's Functions Theory. These energies representing…
Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…
In this paper, we describe a numerical approach to evaluate Feynman loop integrals. In this approach the key technique is a combination of a numerical integration method and a numerical extrapolation method. Since the computation is carried…
In this paper it is shown how the generating functional for Green's functions in relativistic quantum field theory and in thermal field theory can be evaluated in terms of a standard quantum mechanical path integral. With this calculational…
Access to magnetic excitation spectra of single atoms deposited on surfaces is nowadays possible by means of low-temperature inelastic scanning tunneling spectroscopy. We present a first-principles method for the calculation of inelastic…
An end-to-end strategy for hybrid quantum-classical computations of Green's functions in many-body systems is presented and applied to the pairing model. The scheme makes explicit use of the spectral representation of the Green's function,…
We present a quantum-classical hybrid implementation of the Liouvillian recursion method to compute many-body Green's functions using a quantum computer. From an approximate ground state preparation circuit, this algorithm produces the…
Problems of finite-temperature quantum statistical mechanics can be formulated in terms of imaginary (Euclidean) -time Green's functions and self-energies. In the context of realistic Hamiltonians, the large energy scale of the Hamiltonian…