相关论文: Efficient GW calculations for metals from an accur…
Two-dimensional materials offering ultrafast photoresponse suffer from low intrinsic absorbance, especially in the mid-infrared wavelength range. Challenges in 2d material doping further complicate the creation of light-sensitive $p-n$…
In principle, the Luttinger-Ward Green's function formalism allows one to compute simultaneously the total energy and the quasiparticle band structure of a many-body electronic system from first principles. We present approximate and exact…
The accurate and efficient evaluation of potentials is of great importance for the numerical solution of partial differential equations. When the integration domain of the potential is irregular and is discretized by an unstructured mesh,…
The recently proposed concept of metagrating enables wavefront manipulation of electromagnetic (EM) waves with unitary efficiency and relatively simple fabrication requirements. Herein, two-dimensional (2D) metagratings composed of a 2D…
We introduce a computational framework leveraging universal machine learning interatomic potentials (MLIPs) to dramatically accelerate the calculation of photoluminescence (PL) spectra of atomic or molecular emitters with ab initio…
We propose a simple additive approach to simulate X-ray photoelectron spectra (XPS) of macromolecules based on the $GW$ method. Single-shot $GW$ ($G_0W_0$) is a promising technique to compute accurate core-electron binding energies (BEs).…
In testing gravity a model-independent way, one of crucial tests is measuring the propagation speed of a gravitational wave (GW). In general relativity, a GW propagates with the speed of light, while in the alternative theories of gravity…
Parameter estimation on gravitational wave signals from compact binary coalescence (CBC) requires the evaluation of computationally intensive waveform models, typically the bottleneck in the analysis. This cost will increase further as low…
Combining the excellent thermal and electrical properties of Cu with the high abrasion resistance and thermal stability of W, Cu-W nanoparticle-reinforced metal matrix composites and nano-multilayers (NMLs) are finding applications as…
Quantum Monte Carlo (QMC) is applied to obtain the fundamental (quasiparticle) electronic band gap, $\Delta_f$, of a semiconducting two-dimensional (2D) phosphorene whose optical and electronic properties fill the void between graphene and…
The one-loop polarization function of graphene has been calculated at zero temperature for arbitrary wavevector, frequency, chemical potential (doping), and band gap. The result is expressed in terms of elementary functions and is used to…
Graphene-based devices have shown great promise for several applications. For graphene devices to be used in real-world systems, it is necessary to demonstrate competitive device performance, repeatability of results, reliability, and a…
For materials which are incorrectly predicted by density functional theory to be metallic, an iterative procedure must be adopted in order to perform GW calculations. In this paper we test two iterative schemes based on the quasi-particle…
While copper-graphene (Cu/Gr) composites have been promising materials due to their theoretically high strength and conductivity, their design has been hampered by the large number of variables affecting their properties. We applied four…
A new cumulant-based $GW$ approximation for the retarded one-particle Green's function is proposed, motivated by an exact relation between the improper Dyson self-energy and the cumulant generating function. Qualitative aspects of this…
We introduce a new method for determining accurate values of the valence-band maximum in x-ray photoemission spectra. Specifically, we align the sharpest peak in the valence-band region of the experimental spectrum with the corresponding…
Remarkable optical and electrical properties of two-dimensional (2D) materials, such as graphene and transition-metal dichalcogenide (TMDC) monolayers, offer vast technological potential for novel and improved optoelectronic nanodevices,…
We calculate the properties of a graphene monolayer on the Ir(111) surface, using the model in which the periodicities of the two structures are assumed equal, instead of the observed slight mismatch which leads to a large superperiodic…
First-principles descriptions of correlated quantum materials require a simultaneous treatment of strong local many-body effects and nonlocal dynamical screening. We present an efficient fully self-consistent implementation of $GW$+EDMFT…
Integrating two-dimensional (2D) crystals into optical fibers can grant them optoelectronic properties and extend their range of applications. However, our ability to produce complicated structures is limited by the challenges of chemical…