相关论文: Efficient full frequency GW for metals using a mul…
Modal phase matching (MPM) is a widely used phase matching technique in Al$_x$Ga$_{1-x}$As and other $\chi^{(2)}$ nonlinear waveguides for efficient wavelength conversions. The use of a non-fundamental spatial mode compensates the material…
The accurate computation of non-linear optical properties (NLOPs) in large polymers requires accounting for electronic correlation effects with a reasonable computational cost. The Random Phase Approximation (RPA) used in the adiabatic…
Plasma impedance probes (PIPs) are a type of RF probe that primarily measure electron density. This work introduces two advancements: a streamlined analytical model for interpreting PIP-monopole measurements and techniques for achieving…
We present a plane wave implementation of the G0W0 approximation within the projector augmented wave method code GPAW. The computed band gaps of ten bulk semiconductors and insulators deviate on average by 0.2 eV (~ 5 %) from the…
The plasmon is a well established collective excitation of metals in the visible and near UV but at much lower frequencies dissipation destroys all trace of the plasmon and typical Drude behaviour sets in. We propose a mechanism for…
Numerous linear and non-linear data-detection and precoding algorithms for wideband massive multi-user (MU) multiple-input multiple-output (MIMO) wireless systems that rely on orthogonal frequency-division multiplexing (OFDM) or…
We present an optimized random phase approximation method (optRPA26) that significantly improves upon conventional RPA. The method employs an empirically constructed hybrid functional to generate DFT orbitals to evaluate the RPA correlation…
We present a quasiparticle self-consistent $GW$ (QSGW) implementation for periodic systems based on crystalline Gaussian basis sets. Our QSGW approach is based on a full-frequency analytic continuation GW scheme with Brillouin zone sampling…
The adsorption energy of benzene on various metal substrates is predicted using the random phase approximation (RPA) for the correlation energy. Agreement with available experimental data is systematically better than 10% for both coinage…
The combination of two-dimensional materials into heterostructures offers new opportunities for the design of optoelectronic devices with tunable properties. However, computing electronic and optical properties of such systems using…
Transition-metal-based Heusler semiconductors are promising materials for a variety of applications ranging from spintronics to thermoelectricity. Employing the $GW$ approximation within the framework of the FLAPW method, we study the…
High Peak to Average Power Ratio (PAPR) of the transmitted signal is a critical problem in multicarrier modulation systems (MCM) such as Orthogonal Frequency Division Multiplexing (OFDM), and Multi-Carrier Code Division Multiple Access (MC…
The search for new materials, based on computational screening, relies on methods that accurately predict, in an automatic manner, total energy, atomic-scale geometries, and other fundamental characteristics of materials. Many…
Finding an accurate ab initio approach for calculating the electronic properties of transition metal oxides has been a problem for several decades. In this paper, we investigate the electronic structure of the transition metal monoxides…
We report an all-electron, atomic orbital (AO) based, two-component (2C) implementation of the $GW$ approximation (GWA) for closed-shell molecules. Our algorithm is based on the space-time formulation of the GWA and uses analytical…
In wavefunction-based $\textit{ab-initio}$ quantum mechanical calculations, achieving absolute convergence with respect to the one-electron basis set is a long-standing challenge. In this work, using the random phase approximation (RPA)…
We use electronic structure calculations based upon density functional theory to search for ideal plasmonic materials among the alkali noble intermetallics. Importantly, we use density functional perturbation theory to calculate the…
We present valence electron Compton profiles calculated within the density-functional theory using the all-electron full-potential projector augmented-wave method (PAW). Our results for covalent (Si), metallic (Li, Al) and hydrogen-bonded…
Pulsar timing arrays (PTAs) detect low-frequency gravitational waves (GWs) by looking for correlated deviations in pulse arrival times. Current Bayesian searches use Markov Chain Monte Carlo (MCMC) methods, which struggle to sample the…
We develop the plasmon-pole approximation for an interacting electron gas confined in a semiconductor quantum wire. We argue that the plasmon-pole approximation becomes a more accurate approach in quantum wire systems than in higher…