Related papers: Benchmarking the plasmon-pole and multipole approx…
We present a novel hybrid quantum/classical (QM/MM) approach to the calculation of charged excitations in molecular solids based on the many-body Green's function $GW$ formalism. Molecules described at the $GW$ level are embedded into the…
We report an all-electron, atomic orbital (AO) based, two-component (2C) implementation of the $GW$ approximation (GWA) for closed-shell molecules. Our algorithm is based on the space-time formulation of the GWA and uses analytical…
We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration, and do not require the explicit evaluation of virtual electronic…
Multiresolution analysis of electronic structure affords the opportunity to capture the full physics of atomic cores in a systematically improvable manner. Applying new techniques, we demonstrate for the first time that multiresolution…
Electron drag measurements of electron-electron scattering rates performed close to the Fermi temperature are reported. While evidence of an enhancement due to plasmons, as was recently predicted [K. Flensberg and B. Y.-K. Hu, Phys. Rev.…
The formulation of vertex corrections beyond the $GW$ approximation within the framework of perturbation theory is a subtle and challenging task, which accounts for the wide variety of schemes proposed over the years. Exact self-energies…
BerkeleyGW is a massively parallel computational package for electron excited-state properties that is based on the many-body perturbation theory employing the ab initio GW and GW plus Bethe-Salpeter equation methodology. It can be used in…
A numerical implementation scheme is presented for the recently developed many-body diffusion approach for identical particles, in the case of harmonic potentials. The procedure is free of the sign problem, by the introduction of the…
Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…
Machine learning applications in the chemical sciences, especially when based on neural networks, critically depend on the availability of large quantities of high quality data. As they provide excellent accuracy for both charged and…
One of the open issues of the standard cosmological model is the value of the cosmic dipole measured from the Cosmic Microwave Background (CMB), as well as from the number count of quasars and radio sources. These measurements are currently…
We study the accuracy of several approximate methods for gravitational dynamics in terms of halo power spectrum multipoles and their estimated covariance matrix. We propagate the differences in covariances into parameter constrains related…
Recently, the power spectrum (PS) multipoles using the Baryon Oscillation Spectroscopic Survey (BOSS) Data Release 12 (DR12) sample are analyzed \cite{160703150}. The based model for the analysis is the so-called TNS quasi-linear model and…
In a recent work, van Setten and coworkers have presented a carefully converged $G_0W_0$ study of 100 closed shell molecules [J. Chem. Theory Comput. 11, 5665 (2015)]. For two different codes they found excellent agreement to within few 10…
We perform $GW$ calculations on atoms and diatomic molecules at different levels of self-consistency and investigate the effects of self-consistency on total energies, ionization potentials and on particle number conservation. We further…
In this paper, we develop an efficient and accurate procedure of electromagnetic multipole decomposition by using the Lebedev and Gaussian quadrature methods to perform the numerical integration. Firstly, we briefly review the principles of…
We introduce a new class of qubit codes that we call Evenbly codes, building on a previous proposal of hyperinvariant tensor networks. Its tensor network description consists of local, non-perfect tensors describing CSS codes interspersed…
Current and upcoming cosmological observations allow us to probe structures on smaller and smaller scales, entering highly nonlinear regimes. In order to obtain theoretical predictions in these regimes, large cosmological simulations have…
We discuss some examples where numerical simulations based on effectively fabricated nanostructures can provide additional insights into an experiment. Focusing on plasmonics, we study Fano resonant systems for optical trapping, realistic…
Gaussian Approximation Potentials are a class of Machine Learned Interatomic Potentials routinely used to model materials and molecular systems on the atomic scale. The software implementation provides the means for both fitting models…