相关论文: Combined sub-sampling and analytical integration f…
Wannier interpolation is a powerful tool for performing Brillouin zone integrals over dense grids of $\mathbf{k}$ points, which are essential to evaluate such quantities as the intrinsic anomalous Hall conductivity or Boltzmann transport…
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 introduce an accurate and efficient method for a class of nonlocal potential evaluations with free boundary condition, including the 3D/2D Coulomb, 2D Poisson and 3D dipolar potentials. Our method is based on a Gaussian-sum approximation…
We introduce a highly-parallelizable architecture for estimating parameters of compact binary coalescence using gravitational-wave data and waveform models. Using a spherical harmonic mode decomposition, the waveform is expressed as a sum…
Dynamical screening is a key property of charged many-particle systems. Its theoretical description is based on the $GW$ approximation that is extensively applied for ground-state and equilibrium situations but also for systems driven out…
By performing high-throughput first-principles calculations combined with a semiempirical van der Waals dispersion correction, we have screened 74 direct- and 185 indirect-gap two dimensional (2D) nonmagnetic semiconductors from near 1000…
Computational modeling of the properties of crystalline materials has become an increasingly important aspect of materials research, consuming hundreds of millions of CPU-hours at scientific computing centres around the world each year, if…
The GW approximation is a well-known method to improve electronic structure predictions calculated within density functional theory. In this work, we have implemented a computationally efficient GW approach that calculates central…
2D materials find promising applications in next-generation devices, however, large-scale, low-defect, and reproducible synthesis of 2D materials remains a challenging task. To assist in the selection of suitable substrates for the…
The study of alloys using computational methods has been a difficult task due to the usually unknown stoichiometry and local atomic ordering of the different structures experimentally. In order to combat this, first-principles methods have…
We analyze combined Quasi-Monte Carlo quadrature and Finite Element approximations in Bayesian estimation of solutions to countably-parametric operator equations with holomorphic dependence on the parameters as considered in [Cl.~Schillings…
We present an analytical theory of second harmonic generation (SHG) in hybrid structures combining a nonlinear 2D crystal with a dielectric metasurface waveguide. The theory describes the excitation spectrum and enhancement of SHG at both…
We present a subspace projection technique to conduct large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization. The proposed method treats both metallic and insulating materials in a single…
A thermo-elastoplastic finite element approach is used to perform the simulation of a laser beam welding (LBW) process. This results in a nonlinear, nonsymmetric saddle point multiphysics system, for which the nonlinearity is handled via…
We implement a total-energy minimization scheme to allow for relaxation of atomic positions in density functional calculations for two-dimensional (2D) systems using a mixed basis set. The basis functions consist of products of 2D plane…
Using the quasiparticle self-consistent GW (QSGW) and local-density (LD) approximations, we calculate the q-dependent static dielectric function, and derive an effective 2D dielectric function corresponding to screening of point charges. In…
We introduce a fully 3D, deep learning-based approach for the joint inversion of time-lapse surface gravity and seismic data for reconstructing subsurface density and velocity models. The target application of this proposed inversion…
Fast assimilation of monitoring data to update forecasts of pressure buildup and carbon dioxide (CO2) plume migration under geologic uncertainties is a challenging problem in geologic carbon storage. The high computational cost of data…
The novel idea of weak Galerkin (WG) finite element methods is on the use of weak functions and their weak derivatives defined as distributions. Weak functions and weak derivatives can be approximated by polynomials with various degrees.…
Previous RGB-D salient object detection (SOD) methods have widely adopted deep learning tools to automatically strike a trade-off between RGB and D (depth), whose key rationale is to take full advantage of their complementary nature, aiming…