Related papers: Stochastic GW calculations for molecules
The $GW$ approximation has become a method of choice for predicting quasiparticle properties in solids and large molecular systems, owing to its favorable accuracy-cost balance. However, its accuracy is the result of a fortuitous…
The GW method is a many-body approach capable of providing quasiparticle bands for realistic systems spanning physics, chemistry, and materials science. Despite its power, GW is not routinely applied to large complex materials due to its…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
Molecules can form myriad crystalline polymorphs, each with distinct properties affecting their performance across diverse applications, from pharmaceuticals to functional materials and more. Predicting the thermodynamically most stable…
Density functional approximations (DFAs) suffer from delocalization error, which limits their accuracy in predicting electron affinities (EAs), ionization potentials (IPs), and quasiparticle energies. In this work, we present a theoretical…
We present a real-space formulation for coarse-graining Kohn-Sham Density Functional Theory that significantly speeds up the analysis of material defects without appreciable loss of accuracy. The approximation scheme consists of two steps.…
We present a method to calculate the electronic charge density of periodic solids in the GW approximation, using the space-time method. We investigate for the examples of silicon and germanium to what extent the GW approximation is…
Quantum spin Hall (QSH) insulators have attracted intensive experimental and theoretical studies due to their beneficial applications in spintronic devices. Density functional theory (DFT) meets challenges when describing the electronic…
Convincing evidence of a stochastic gravitational wave (GW) background has been found by the NANOGrav Collaboration in the 15-year data set. From this signal, we can evaluate the possibility of its source being from the early Universe…
Computational advantages gained by quantum algorithms rely largely on the coherence of quantum devices and are generally compromised by decoherence. As an exception, we present a quantum algorithm for graph isomorphism testing whose…
We report a linear-scaling random Green's function (rGF) method for large-scale electronic structure calculation. In this method, the rGF is defined on a set of random states to stochastically express the density matrix, and rGF is…
The $GW$ approximation has been recently gaining popularity among the method for simulating molecular core-level X-ray photoemission spectra. Traditionally, $GW$ core-level binding energies have been computed using either the cc-pV$n$Z or…
We present theoretical calculations of quasiparticle energies in closed-shell molecules using the GW method. We compare three different approaches: a full-frequency $G_0W_0$ (FF-$G_0W_0$) method with density functional theory (DFT-PBE) used…
We explore a new formalism to study the nonlinear electronic density response based on Kohn-Sham density functional theory (KS-DFT) at partially and strongly quantum degenerate regimes. It is demonstrated that the KS-DFT calculations are…
The calculation of electron-phonon (e-ph) coupling from first principles is a topic of great interest in materials science, offering a robust, non-empirical framework to understand and predict a wide range of physical phenomena. While…
While the success of density functional theory (DFT) has led to its use in a wide variety of fields such as physics, chemistry, materials science and biochemistry, it has long been recognised that conventional methods are very inefficient…
Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…
We present the results of a LIGO search for short-duration gravitational waves (GW) associated with soft gamma repeater (SGR) bursts. This is the first GW search sensitive to neutron star f-modes, usually considered the most efficient GW…
We present several refinements and extensions of the statistical quantum phase estimation (SQPE) framework to address some of its key practical limitations, improving its applicability to realistic cases. Recently, a family of statistical…
Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…