相关论文: Efficient full frequency GW for metals using a mul…

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…

We present efficient solutions of recently developed potential integral equations (PIEs) using a low-frequency implementation of the multilevel fast multipole algorithm (MLFMA). PIEs enable accurate solutions of low-frequency problems…

In recent years, Artificial Intelligence techniques have proved to be very successful when applied to problems in physical sciences. Here we apply an unsupervised Machine Learning (ML) algorithm called Principal Component Analysis (PCA) as…

Collective excitations in simple metal systems can be described successfully in terms of a local one-body excitation operator Q, due to the long range nature of the coulomb interaction. For the plasmon modes of a simple-metal slab, momentum…

Using the recently developed version of the GW method employing the one-site approximation and self-consistent quasiparticle basis set we calculated the electronic structure of 3d and 4d transition metals at experimental atomic volumes. The…

The Gaussian expansion method (GEM) is extensively applied to the calculations in the random-phase approximation (RPA). We adopt the mass-independent basis-set that has been tested in the mean-field calculations. By comparing the RPA…

The GW approximation of many-body perturbation theory is an accurate method for computing electron addition and removal energies of molecules and solids. In a canonical implementation, however, its computational cost is $O(N^4)$ in the…

A novel approach for GW-based calculations of quasiparticle properties for finite systems is presented, in which the screened interaction is obtained directly from a linear response calculation of the density-density correlation function.…

The wide adoption of low-frequency radio interferometers as a tool for deeper and higher resolution astronomical observations has revolutionised radio astronomy. Despite their construction from static, relatively simple dipoles, the sheer…

We present an approach for GW calculations of quasiparticle energies with quasi-quadratic scaling by approximating high-energy contributions to the Green's function in its Lehmann representation with effective stochastic vectors. The method…

The class of the Generalized Coherent Potential Approximations (GCPA) to the Density Functional Theory (DFT) is introduced within the Multiple Scattering Theory formalism for dealing with, ordered or disordered, metallic alloys. All GCPA…

We calculate the single-particle spectral function for doped bilayer graphene in the low energy limit, described by two parabolic bands with zero band gap and long range Coulomb interaction. Calculations are done using thermal Green's…

The random phase approximation (RPA) has emerged as a prominent first-principles method in material science, particularly to study the adsorption and chemisorption of small molecules on surfaces. However, its widespread application is…

The $GW$ approximation is a well-established method for calculating ionization potentials and electron affinities in solids and molecules. For numerous years, obtaining self-consistent $GW$ total energies in solids has been a challenging…

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 present a tight-binding based GW approach for the calculation of quasiparticle energy levels in confined systems such as molecules. Key quantities in the GW formalism like the microscopic dielectric function or the screened Coulomb…

Plasma wakefield accelerators (PWA), such as AWAKE, require homogenous high-density plasmas. The Madison AWAKE Prototype (MAP) has been built to create a uniform argon plasma in the $10^{20}\,\mathrm{m^{-3}}$ density range using helicon…

The future applications of the short-duration, multi-MeV ion beams produced in the interaction of high-intensity laser pulses with solid targets will require improvements in the conversion efficiency, peak ion energy, beam monochromaticity,…

The $GW$ approximation is a widely used method for computing electron addition and removal energies of molecules and solids. The computational effort of conventional $GW$ algorithms increases as $O(N^4)$ with the system size $N$, hindering…

The GW approximation in electronic structure theory has become a widespread tool for predicting electronic excitations in chemical compounds and materials. In the realm of theoretical spectroscopy, the GW method provides access to charged…