Related papers: Numerical integration for ab initio many-electron …
We present a family of algorithms for the numerical approximation of the Schr\"odinger equation with potential concentrated at a finite set of points. Our methods belong to the so-called fast and oblivious convolution quadrature algorithms.…
The total energy and electron addition and removal spectra can in principle be obtained exactly from the one-body Green's function. In practice, the Green's function is obtained from an approximate self-energy. In the framework of many-body…
We present an efficient implementation of coupled-cluster Green's function (CCGF) method for simulating photoemission spectra of periodic systems. We formulate the periodic CCGF approach with Brillouin zone sampling in Gaussian basis at the…
We present a calculation of the spectral properties of a single charge doped at a Cu($3d$) site of the Cu-F plane in KCuF$_{3}$. The problem is treated by generating the equations of motion for the Green's function by means of subsequent…
The electromagnetic Green's function is a crucial ingredient for the theoretical study of modern photonic quantum devices, but is often difficult or even impossible to calculate directly. We present a numerically efficient framework for…
Numerical calculations of the electron self-energy without any expansion in the binding nuclear field are required in order to match the rapidly advancing precision of experimental spectroscopy. For the lightest elements, particularly…
The use of Green's function in quantum many-body theory often leads to nonlinear eigenvalue problems, as Green's function needs to be defined in energy domain. The $GW$ approximation method is one of the typical examples. In this article,…
Path integral Monte Carlo with Green's function analysis allows the sampling of quantum mechanical properties of molecules at finite temperature. While a high-precision computation of the energy of the Born-Oppenheimer surface from path…
We implement the GW space-time method at finite temperatures, in which the Green's function G and the screened Coulomb interaction W are represented in the real space on a suitable mesh and in imaginary time in terms of Chebyshev…
The analytic continuation of the GW self-energy from the imaginary to the real energy axis is a central difficulty for approaches exploiting the favourable properties of response functions at imaginary frequencies. Within a scheme merging…
The \emph{GW} approximation takes into account electrostatic self-interaction contained in the Hartree potential through the exchange potential. However, it has been known for a long time that the approximation contains self-screening error…
The numerical implementation of an exchange-correlation functional is not always an accurate reproduction of its theoretical specification. For example, density functionals for exchange and correlation can be defined by an exchange or…
We study the design and implementation of numerical methods to solve the generalized Langevin equation (GLE) focusing on canonical sampling properties of numerical integrators. For this purpose, we cast the GLE in an extended phase space…
The discrete Fourier transform is approximated by summing over part of the terms with corresponding weights. The approximation reduces significantly the requirement for computer memory storage and enhances the numerical computation…
Despite its success in the study of spectroscopic properties, the $GW$ method presents specific methodological challenges when applied to systems with metallic screening. Here, we present an efficient and fully ab-initio implementation for…
We compute inclusive electron-nucleus cross sections using ab initio spectral functions of $^4$He and $^{16}$O obtained within the Self Consistent Green's Function approach. The formalism adopted is based on the factorization of the…
We use a gauge-invariant regularization procedure, called ``split dimensional regularization'', to evaluate the quark self-energy $\Sigma (p)$ and quark-quark-gluon vertex function $\Lambda_\mu (p^\prime,p)$ in the Coulomb gauge,…
We propose a highly efficient numerical method to describe inhomogeneous superconductivity by using the kernel polynomial method in order to calculate the Green's functions of a superconductor. Broken translational invariance of any type…
We present and compare different numerical schemes for the integration of the variational equations of autonomous Hamiltonian systems whose kinetic energy is quadratic in the generalized momenta and whose potential is a function of the…
A modified Green operator is proposed as an improvement of Fourier-based numerical schemes commonly used for computing the electrical or thermal response of heterogeneous media. Contrary to other methods, the number of iterations necessary…