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

The ab initio $GW$ method is considered as the most accurate approach for calculating the band gaps of semiconductors and insulators. Yet its application to transition metal oxides (TMOs) has been hindered by the failure of traditional…

Accurate and efficient predictions of the quasiparticle properties of complex materials remain a major challenge due to the convergence issue and the unfavorable scaling of the computational cost with respect to the system size.…

Methods to efficiently determine the relative stability of polymorphs of organic crystals are highly desired in crystal structure predictions (CSPs). Current methodologies include use of static lattice phonons, quasi-harmonic approximation…

All-dielectric metamaterials consisting of high-dielectric inclusions in a low-dielectric matrix are considered as a low-loss alternative to resonant metal-based metamaterials. In this contribution we investigate the applicability of the…

The O(alpha) electroweak radiative corrections to gamma gamma --> WW --> 4f within the electroweak Standard Model are calculated in double-pole approximation (DPA). Virtual corrections are treated in DPA, and real-photonic corrections are…

Wireless power transfer (WPT) with coupled resonators offers a promising solution for the seamless powering of electronic devices. Interactive design approaches that visualize the magnetic field and power transfer efficiency based on system…

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…

Machine learning (ML) methods have proved to be a very successful tool in physical sciences, especially when applied to experimental data analysis. Artificial intelligence is particularly good at recognizing patterns in high dimensional…

When a pulsed, few-cycle electromagnetic wave is focused by optics with f-number smaller than two, the frequency components it contains are focused to different regions of space, building up a complex electromagnetic field structure.…

The ability to design passive structures that perform different operations on different electromagnetic fields is key to many technologies, from beam-steering to optical computing. While many techniques have been developed to optimise…

A prototype multiwire proportional chamber (MWPC) was developed to demonstrate the feasibility of constructing a radiopure time projection chamber with MWPC track readout to assay materials for alpha- and beta-emitting surface contaminants…

The GW approximation is widely used for reliable and accurate modeling of single-particle excitations. It also serves as a starting point for many theoretical methods, such as its use in the Bethe-Salpeter equation (BSE) and dynamical…

A simple routine is proposed for monitoring the efficiency value of a low pressure pentane filled multi-wire proportional chamber (MWPC) in long term experiments. The proposed algorithm utilizes a two parameter approximation for the…

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 construct a reference benchmark set for atomic and molecular random-phase-approximation (RPA) correlation energies in a density functional theory (DFT) framework at the complete basis set limit. This set is used to evaluate the accuracy…

This paper extends the Method of Particular Solutions (MPS) to the computation of eigenfrequencies and eigenmodes of plates. Specific approximation schemes are developed, with plane waves (MPS-PW) or Fourier-Bessel functions (MPS-FB). This…

Combining first-principles accuracy and empirical-potential efficiency for the description of the potential energy surface (PES) is the philosopher's stone for unraveling the nature of matter via atomistic simulation. This has been…

In multiple-input multiple-output communications, channel estimation is paramount to keep base stations and users on track. This paper proposes a novel PCA-based-principal component analysis-channel estimation approach for MIMO orthogonal…

We present derivation and implementation of the Multi-Configurational Strong-Field Approximation with Gaussian nuclear Wave Packets (MC-SFA-GWP) -- a version of the molecular strong-field approximation which treats all electronic and…

During the last few years, it has become more and more clear that functionals of the meta generalized gradient approximation (MGGA) are more accurate than GGA functionals for the geometry and energetics of electronic systems. However, MGGA…