Related papers: Yambo: an \textit{ab initio} tool for excited stat…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
An efficient numerical quadrature is proposed for the approximate calculation of the potential energy in the context of pseudo potential electronic structure calculations with Daubechies wavelet and scaling function basis sets. Our…
Cavity-mediated light-matter coupling can dramatically alter opto-electronic and physico-chemical properties of a molecule. Ab initio theoretical predictions of these systems need to combine non-perturbative, many-body electronic structure…
A visualization scheme for quantum many-body wavefunctions is described, which we have termed qubism. Its main property is its recursivity: increasing the number of qubits reflects in an increase in the image resolution. Thus, the plots are…
Calculating bounds of properties of many-body quantum systems is of paramount importance, since they guide our understanding of emergent quantum phenomena and complement the insights obtained from estimation methods. Recent semidefinite…
We describe the software package SPEX, which allows first-principles calculations of quasiparticle and collective electronic excitations in solids using techniques from many-body perturbation theory. The implementation is based on the…
Energy measurement of computer devices, which are widely used in the Internet of Things (IoT), is an important yet challenging task. Most of these IoT devices lack ready-to-use hardware or software for power measurement. In this paper, we…
The ultimate goal of any sparse coding method is to accurately recover from a few noisy linear measurements, an unknown sparse vector. Unfortunately, this estimation problem is NP-hard in general, and it is therefore always approached with…
We derive and implement symmetry-projected Hartree-Fock-Bogoliubov (HFB) equations and apply them to the molecular electronic structure problem. All symmetries (particle number, spin, spatial, and complex conjugation) are deliberately…
A combination of classical molecular dynamics (MM/MD) and quantum chemical calculations based on the density functional theory (DFT) was performed to describe conformational properties of diphenylethyne (DPE), methylated-DPE and poly para…
The at-will control of quantum states is a primary goal of quantum science and technology. The celebrated Hahn echo exemplifies such quantum-state control based on a time-reversal process in a few-level system. Here, we propose a different…
The $GW$ approach of many-body perturbation theory (MBPT) has become a common tool for calculating the electronic structure of materials. However, with increasing number of published results, discrepancies between the values obtained by…
In this work, we present a quasiparticle strategy to study the Hamiltonian description of the stationary states for two quantum dots--cavity system. We consider three different effective schemes of quasiparticles that give an in-depth…
This paper advocates for an innovative approach designed for estimating optoelectronic properties of quantum structures utilizing Tight-Binding (TB) theory. Predicated on the comparative analysis between estimated and actual properties, the…
The GW method, which can describe accurately electronic excitations, is one of the most widely used ab initio electronic structure technique and allows the physics of both molecular and condensed phase materials to be studied. However, the…
Quantum embedding is an appealing route to fragment a large interacting quantum system into several smaller auxiliary `cluster' problems to exploit the locality of the correlated physics. In this work we critically review approaches to…
The study of open quantum systems has become increasingly important in the past years, as the ability to control quantum coherence on a single particle level has been developed in a wide variety of physical systems. In quantum optics, the…
The expressions for average densities of currents and charges induced by a weak electromagnetic field in spatially inhomogeneous systems are obtained. The case of finite temperatures is considered. It is shown that average values are…
Various many-body perturbation theory techniques for calculating electron behavior rely on {\it W}, the screened Coulomb interaction. Computing {\it W} requires complete knowledge of the dielectric response of the electronic system, and the…
We present a comprehensive theoretical study of the electronic structures of the Yb atom and the Yb$_2$ molecule, respectively, focusing on their ground and lowest-lying electronically excited states. Our study includes various…