Related papers: Stochastic GW calculations for molecules

We review recent developments in electronic structure calculations that go beyond state-of-the-art methods such as density functional theory (DFT) and dynamical mean field theory (DMFT). Specifically, we discuss the following methods: GW as…

Different computational techniques for cosmological phase transition parameters can impact the Gravitational Wave (GW) spectra predicted in a given particle physics model. To scrutinize the importance of this effect, we perform large-scale…

We study a discrete-time quantum walk (QW) on the line with a single phase at the origin which was introduced and studied by Wojcik et al.[1]. We call the model "Wojcik model" here. Konno et al.[2] investigated other types of QWs with one…

Modeling many-body quantum systems with strong interactions is one of the core challenges of modern physics. A range of methods has been developed to approach this task, each with its own idiosyncrasies, approximations, and realm of…

Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…

In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…

We present a real-time second-order Green's function (GF) method for computing excited states in molecules and nanostructures, with a computational scaling of $O(N_{\rm e}^3$), where $N_{\rm e}$ is the number of electrons. The cubic scaling…

We present a Mathematica package, QSWalk, to simulate the time evaluation of Quantum Stochastic Walks (QSWs) on arbitrary directed and weighted graphs. QSWs are a generalization of continuous time quantum walks that incorporate both…

Fromager and Lasorne [Electron. Struct. 6 025002 (2024)] have recently derived an in-principle exact Kohn-Sham density functional theory (KS-DFT) of electrons and nuclei, where the nuclear density and the (so-called conditional) electronic…

Within the framework of the full potential projector-augmented wave methodology, we present a promising low-scaling $GW$ implementation. It allows for quasiparticle calculations with a scaling that is cubic in the system size and linear in…

We present an approach to calculate the electronic structure for a range of materials using the quasiparticle self-consistent GW method with vertex corrections included in the screened Coulomb interaction W. This is achieved by solving the…

We study small field models of inflation, which, against previous expectations, yield significant Gravitational Wave (GW) signal while reproducing other measured observable quantities in the Cosmic Microwave Background (CMB). We numerically…

Scalar Induced Gravitational Waves (SIGW) are generated at second order in perturbation theory and to achieve observational relevance, inflationary dynamics must evade the standard slow-roll scenario at small scales, generating large…

Efficient computer implementations of the GW approximation must approximate a numerically challenging frequency integral; the integral can be performed analytically, but doing so leads to an expensive implementation whose computational cost…

Non-equilibrium Greens function techniques (NEGF) combined with Density Functional Theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nano-junctions in the coherent…

Kohn-Sham density functional theory (DFT) is nowadays widely used for electronic structure theory simulations, and the accuracy and efficiency of DFT rely on approximations of the exchange-correlation functional. By inclusion of the kinetic…

Hydromagnetic turbulence produced during phase transitions in the early universe can be a powerful source of stochastic gravitational waves (GWs). GWs can be modelled by the linearised spatial part of the Einstein equations sourced by the…

A new approximate Quantum State Preparation (QSP) method is introduced, called the Walsh Series Loader (WSL). The WSL approximates quantum states defined by real-valued functions of single real variables with a depth independent of the…

Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…

Recently used in various machine learning contexts, the Gromov-Wasserstein distance (GW) allows for comparing distributions whose supports do not necessarily lie in the same metric space. However, this Optimal Transport (OT) distance…