相关论文: Planewave density interpolation methods for the EF…
We propose an adaptive planewave method for eigenvalue problems in electronic structure calculations. The method combines a priori convergence rates and accurate a posteriori error estimates into an effective way of updating the energy…
PDE-constrained optimization problems are often treated using the reduced formulation where the PDE constraints are eliminated. This approach is known to be more computationally feasible than other alternatives at large scales. However, the…
Fast surface integral equation (SIE) solvers seem to be ideal approaches for simulating 3-D nanophotonic devices, as these devices generate fields both in an interior channel and in the infinite exterior domain. However, many devices of…
This paper introduces a novel class of indirect boundary integral equation (BIE) formulations for the solution of electromagnetic scattering problems involving smooth perfectly electric conductors (PECs) in three-dimensions. These…
We introduce ELECTRAFI, a fast, end-to-end differentiable model for predicting periodic charge densities in crystalline materials. ELECTRAFI constructs anisotropic Gaussians in real space and exploits their closed-form Fourier transforms to…
Full-waveform inversion (FWI) is a seismic imaging method that provides quantitative inference about subsurface properties with a wavelength-scale resolution. Its frequency-domain formulation is computationally efficient when processing…
A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…
Simulating entangled atoms is a prerequisite to modeling quantum materials and remains an outstanding challenge for theory. I introduce a correlated wavefunction approach capable of simulating large entangled systems, and demonstrate its…
The calculation of potential energy surfaces for quantum dynamics can be a time consuming task -- especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm…
Producing reliable acoustic subsurface velocity models still remains the main bottleneck of the oil and gas industry's traditional imaging sequence. In complex geological settings, the output of conventional ray-based or wave-equation-based…
Accurate large-scale Kohn-Sham density functional theory (DFT) calculations are essential for modeling complex material systems, including interfaces, defects, nanoclusters, and twisted two-dimensional heterostructures. Achieving chemical…
Beamforming in plane-wave imaging (PWI) is an essential step in creating images with optimal quality. Adaptive methods estimate the apodization weights from echo traces acquired by several transducer elements. Herein, we formulate…
We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…
This paper presents a second-kind surface integral equation method for the numerical solution of frequency-domain electromagnetic scattering problems by locally perturbed layered media in three spatial dimensions. Unlike standard…
Partial differential equations (PDE) on manifolds arise in many areas, including mathematics and many applied fields. Among all kinds of PDEs, the Poisson-type equations including the standard Poisson equation and the related eigenproblem…
This work focuses on the study of partial differential equation (PDE) based basis function for Discontinuous Galerkin methods to solve numerically wave-related boundary value problems with variable coefficients. To tackle problems with…
In this paper, we proposed a single-source surface integral formulation to accurately solve the scattering problems by 2D penetrable objects. In this method, the objects are replaced by their surrounding medium through enforcing a surface…
We investigate the propagation of electromagnetic waves in stratified anisotropic dielectric-magnetic materials using the integral equation method (IEM). Based on the superposition principle, we use Hertz vector formulations of radiated…
The development and first applications of a new periodic energy decomposition analysis (pEDA) scheme for extended systems based on the Kohn-Sham approach to density functional theory are described. The pEDA decomposes the binding energy…
Long-distance quantum optical communications usually require efficient wave-mixing processes to convert the wavelengths of single photons. Many quantum applications based on electromagnetically induced transparency (EIT) have been proposed…