相关论文: Efficient GW calculations for metals from an accur…
We calculate the long-wavelength static screening properties of both neutral and doped graphene in the framework of density-functional theory. We use a plane-wave approach with periodic images in the third dimension and truncate the Coulomb…
We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration, and do not require the explicit evaluation of virtual electronic…
We present a fully differentiable framework for seamlessly integrating wave optical components with geometrical lenses, offering an approach to enhance the performance of large-scale end-to-end optical systems. In this study, we focus on…
We present a longitudinal electrical conductivity calculation method for disordered alloys applicable from a wide range of density functional theory (DFT) codes based on the first-principles Wannier-based coherent potential approximation…
A critical limitation to the wide-scale use of classical molecular dynamics for alloy design is the limited availability of suitable interatomic potentials. Here, we introduce the Rapid Alloy Method for Producing Accurate General Empirical…
Moir\'e superlattices comprised of stacked two-dimensional materials present a versatile platform for engineering and investigating new emergent quantum states of matter. At present, the vast majority of investigated systems have long…
We present a parameter estimation framework for gravitational wave (GW) signals that brings together several ideas to accelerate the inference process. First, we use the relative binning algorithm to evaluate the signal-to-noise-ratio…
Van der Waals (vdW) heterostructures are receiving great attentions due to their intriguing properties and potentials in many research fields. The flow of charge carriers in vdW heterostructures can be efficiently rectified by the…
We present a code implementing the linearized self-consistent quasiparticle GW method (scQPGW) in the LAPW basis. Our approach is based on the linearization of the self-energy around zero frequency which differs it from the existing…
We propose an approach to materials prediction that uses a machine-learning interatomic potential to approximate quantum-mechanical energies and an active learning algorithm for the automatic selection of an optimal training dataset. Our…
The good performance of the GW approximation for band-structure calculations in solids was long taken as a sign that the sum of self-energy diagrams is converged and that all omitted terms are small. However, with modern computational…
We introduce machine-learned potentials for Ag-Pd to describe the energy of alloy configurations over a wide range of compositions. We compare two different approaches. Moment tensor potentials (MTP) are polynomial-like functions of…
We investigate the subwavelength imaging capacity of a two-dimensional fanned-out plasmonic waveguide array, formed by air channels surrounded by gold metal layers for operation at near-infrared wavelengths, via finite element simulations.…
In this paper we derive a formalism allowing us to separate inter-layer contributions to the polarizability of a periodic array of 2D materials from intra-layer ones. To this aim, effective profile functions are introduced. They constitute…
2D materials provide a platform for strong light--matter interactions, creating wide-ranging design opportunities via new-material discoveries and new methods for geometrical structuring. We derive general upper bounds to the strength of…
We have implemented recently developed multiple-projector pseudopotentials into the planewave based auxiliary-field quantum Monte Carlo (pw-AFQMC) method. Multiple-projector pseudopotentials can yield smaller planewave cut-offs while…
This article advocates the use of conformal prediction (CP) methods for Gaussian process (GP) interpolation to enhance the calibration of prediction intervals. We begin by illustrating that using a GP model with parameters selected by…
We present a lightweight, flexible, and high-performance framework for inferring the properties of gravitational-wave events. By combining likelihood heterodyning, automatically-differentiable and accelerator-compatible waveforms, and…
This study presents a novel mixed-precision iterative refinement algorithm, GADI-IR, within the general alternating-direction implicit (GADI) framework, designed for efficiently solving large-scale sparse linear systems. By employing…
The rapid technological progress in the 21st century demands new multi-functional materials applicable to a wide variety of industries. Two-dimensional (2D) materials are predicted to have a revolutionary impact on the cost, size, weight,…