Related papers: Exploring approximations to the GW self-energy ion…
High throughput screening of materials for technologically relevant areas, like identification of better catalysts, electronic materials, ceramics for high temperature applications and drug discovery, is an emerging topic of research. To…
The $f$-electron materials have many unique properties under pressure, thus of great interest in high-pressure physics and related industrial fields. However, the $f$-electrons pose a substantial challenge to simulations since the electron…
The fully self-consistent $GW$ (sc$GW$) method with the iterative solution of Dyson equation provides a consistent approach for describing the ground and excited states without any dependence on the mean-field reference. In this work, we…
The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…
Recent theory has demonstrated that the value of the electron-phonon coupling strength $\lambda$ can be extracted directly from the thermal attenuation (Debye-Waller factor) of Helium atom scattering reflectivity. This theory is here…
The electronic and emission properties of correlated multi-particle states are studied theoretically using ${\bf k}\cdot{\bf p}$ and the configuration interaction methods on a well-known and measured GaAs/AlGaAs quantum dots as a test…
We develop an efficient approach to evaluate range-separated exact exchange for grid or plane-wave based representations within the Generalized Kohn-Sham DFT (GKS-DFT) framework. The Coulomb kernel is fragmented in reciprocal space, and we…
We discuss the problem of gauge fixing for strongly correlated electrons coupled to quantum light, described by projected low-energy models such as those obtained within tight-binding methods. Drawing from recent results in the field of…
We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron-phonon self-energies for molecules and solids. Our approach enables the evaluation of electron-phonon…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
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…
The ground-state many-body electron momentum density, which can be probed by x-ray Compton scattering, holds insights into the electronic structure of materials. Comparisons between the measured so-called Compton profiles and the…
In past decades the scientific community has been looking for a reliable first-principles method to predict the electronic structure of solids with high accuracy. Here we present an approach which we call the quasiparticle self-consistent…
We present an extension of constrained-path auxiliary-field quantum Monte Carlo (CP-AFQMC) for the treatment of correlated electronic systems coupled to phonons. The algorithm follows the standard CP-AFQMC approach for description of the…
We present a $GW$ space-time algorithm for periodic systems in a Gaussian basis including spin-orbit coupling. We employ lattice summation to compute the irreducible density response and the self-energy, while we employ $k$-point sampling…
The use of effective local Coulomb interactions that are dynamical, that is, frequency-dependent, is an efficient tool to describe the effect of long-range Coulomb interactions and screening thereof in solids. The dynamical character of the…
While highly successful, density functional theory is known to have limitations owing to its neglect of many-body electron-electron interactions. This neglect leads to errors in the single-particle energies, leading to underestimated band…
QAssemble is a pure-Python package for the quantum many-body problem. It implements various functional approaches, such as tight-binding, Hartree-Fock, and GW approximations within a unified object-oriented architecture. Each physical…
We study the quantum many-body ground states of electrons on the half-filled honeycomb lattice with short- and long-ranged density-density interactions as a model for graphene. To this end, we employ the recently developed truncated-unity…
We use a many-body, atomistic empirical pseudopotential approach to predict the multi-exciton emission spectrum of a lens shaped InAs/GaAs self-assembled quantum dot. We discuss the effects of (i) The direct Coulomb energies, including the…