Related papers: An O(N^3) implementation of Hedin's GW approximati…
We propose a computational scheme for the ab initio calculation of Wannier functions (WFs) for correlated electronic materials. The full-orbital Hamiltonian H is projected into the WF subspace defined by the physically most relevant…
We describe a finite-field approach to compute density response functions, which allows for efficient $G_0W_0$ and $G_0W_0\Gamma_0$ calculations beyond the random phase approximation. The method is easily applicable to density functional…
Several widely used methods for the calculation of band structures and photo emission spectra, such as the GW approximation, rely on Many-Body Perturbation Theory. They can be obtained by iterating a set of functional differential equations…
Quantum simulation of the electronic structure problem is one of the most researched applications of quantum computing. The majority of quantum algorithms for this problem encode the wavefunction using $N$ Gaussian orbitals, leading to…
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 present a fast algorithm that constructs a data-sparse approximation of matrices arising in the context of integral equation methods for elliptic partial differential equations. The new algorithm uses Green's representation formula in…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
The cumulant expansion of the Green's function is a computationally efficient beyond-$GW$ approach renowned for its significant enhancement of satellite features in materials. In contrast to the ubiquitous $GW$ approximation of many-body…
The impact of electronic correlation in nanoscale junctions, e.g. formed by single molecules, is analyzed using the single-impurity Anderson model. Numerically exact Quantum Monte Carlo calculations are performed to map out the orbital…
Simulations of quantum transport in coherent conductors have evolved into mature techniques that are used in fields of physics ranging from electrical engineering to quantum nanoelectronics and material science. The most efficient…
Explicitly-correlated F12 methods are becoming the first choice for high-accuracy molecular orbital calculations, and can often achieve chemical accuracy with relatively small gaussian basis sets. In most calculations, the many three- and…
In many ways the solution to the Hedin equations represents an exact solution to the many body problem. However, for most systems of practical interest, the solution to the Hedin equations is rendered nearly numerically intractable because…
F.E. Harris has been a significant partner in our work on orbital-free density functional approximations for use in ab initio molecular dynamics. Here we mention briefly the essential progress on single-point functionals since our original…
A simple approximation which captures some non-perturbative aspects of the one electron Green function of strongly interacting Fermion systems is developed. It provides a way to go one step beyond the usual dilute limit since…
Quantum statistical systems, composed of atoms or molecules interacting with each other through highly singular non-integrable potentials, are considered. The treatment of such systems cannot start with the standard approximations such as…
In this educational paper, we will discuss calculations on the hydrogen molecule both on classical and quantum computers. In the former case, we will discuss the calculation of molecular integrals that can then be used to calculate…
In recent years, Green's function methods have garnered considerable interest due to their ability to target both charged and neutral excitations. Among them, the well-established $GW$ approximation provides accurate ionization potentials…
We present a scheme for calculating coherent electron transport in atomic-scale contacts. The method combines a formally exact Green's function formalism with a mean-field description of the electronic structure based on the Kohn-Sham…
We present a fast and accurate method to calculate the electrostatic energy and forces of interacting particles with the boundary conditions appropriate to surfaces, i.e periodic in the two directions parallel to the surface and free in the…
The non-equilibrium Green's function (NEGF) approach offers a practical framework for simulating various phenomena in mesoscopic systems. As the dimension of electronic devices shrinks to just a few nanometers, the need for new…