Related papers: Low-scaling $GW$ with benchmark accuracy and appli…
Gravitational Waves (GWs) provide a powerful means for cosmological distance estimation, circumventing the systematic uncertainties associated with traditional electromagnetic (EM) indicators. This work presents a model for estimating…
We explore the performance of a statistical learning technique based on Gaussian Process (GP) regression as an efficient non-parametric method for constructing multi-dimensional potential energy surfaces (PES) for polyatomic molecules.…
Accurate predictions of charge excitation energies of molecules in the disordered condensed phase are central to the chemical reactivity, stability, and optoelectronic properties of molecules and critically depend on the specific…
We present an extension of the quasiparticle self-consistent $GW$ approximation (QS$GW$) [Phys. Rev. B, 76 165106 (2007)] to include vertex corrections in the screened Coulomb interaction $W$. This is achieved by solving the Bethe-Salpeter…
The weak Galerkin (WG) finite element method is an effective and flexible general numerical technique for solving partial differential equations. It is a natural extension of the classic conforming finite element method for discontinuous…
Global Optimization with First-principles Energy Expressions (GOFEE) is an efficient method for identifying low energy structures in computationally expensive energy landscapes such as the ones described by density functional theory (DFT),…
The GW approximation represents the state-of-the-art ab-initio method for computing excited-state properties. Its execution requires control over a larger number of (often interdependent) parameters, and therefore its application in…
Electron correlation in finite and extended systems is often described in an effective single-particle framework within the $GW$ approximation. Here, we use the statically screened second-order exchange contribution to the self-energy…
Over the years, Hedin's $GW$ self-energy has been proven to be a rather accurate and simple approximation to evaluate electronic quasiparticle energies in solids and in molecules. Attempts to improve over the simple $GW$ approximation, the…
We present algorithmic and implementation details for the fully self-consistent finite-temperature $GW$ method in Gaussian Bloch orbitals for solids. Our implementation is based on the finite-temperature Green's function formalism in which…
We introduce a GPU-accelerated multigrid Gaussian-Plane-Wave density fitting (FFTDF) approach for efficient Fock builds and nuclear gradient evaluations within Kohn-Sham density functional theory, as implemented in the GPU4PySCF module of…
We present a first-principles method for the calculation of optical excitations in nanosystems. The method is based on solving the Bethe-Salpeter equation (BSE) for neutral excitations. The electron self-energy is evaluated within the GW…
Common G$_0$W$_0$ implementations rely on numerical or analytical frequency integration to determine the G$_0$W$_0$ self-energy, which results in a variety of practical complications. Recently, we demonstrated an exact connection between…
Expressions for the gravitational wave (GW) energy flux and center-of-mass energy of a compact binary are integral building blocks of post-Newtonian (PN) waveforms. In this paper, we compute the GW energy flux and GW frequency derivative…
We propose a new detection strategy for gravitational waves (GWs) below few Hertz based on a correlated array of atom interferometers (AIs). Our proposal allows to reduce the Newtonian Noise (NN) which limits all ground based GW detectors…
Due to the shorter channel length allowing faster ion/charge movement, nanoscale molecular thin films can be attractive electronic components for next-generation high-performing energy storage devices. However, controlling chemical…
Weak Galerkin (WG) refers to general finite element methods for partial differential equations in which differential operators are approximated by weak forms through the usual integration by parts. In particular, WG methods allow the use of…
Many-body perturbation theory in the GW approximation is a useful method for describing electronic properties associated with charged excitations. A hierarchy of GW methods exists, starting from non-self-consistent G0W0, through partial…
Designing nanoscale electronic devices such as the currently manufactured nanoribbon field-effect transistors (NRFETs) requires advanced modeling tools capturing all relevant quantum mechanical effects. State-of-the-art approaches combine…
Gravitational wave (GW) detection is of paramount importance in fundamental physics and GW astronomy, yet it presents formidable challenges. One significant challenge is the removal of noise transient artifacts known as glitches, which…