Related papers: An adaptive planewave method for electronic struct…
The cost- and memory-efficient numerical simulation of coupled volume-based multi-physics problems like flow, transport, wave propagation and others remains a challenging task with finite element method (FEM) approaches. Goal-oriented space…
An efficient numerical quadrature is proposed for the approximate calculation of the potential energy in the context of pseudo potential electronic structure calculations with Daubechies wavelet and scaling function basis sets. Our…
A novel method for approximating structured singular values (also known as mu-values) is proposed and investigated. These quantities constitute an important tool in the stability analysis of uncertain linear control systems as well as in…
In electronic structure calculations, the transcorrelated method consists in transforming the Hamiltonian so as to remove the Coulomb cusp in its eigenfunctions. As a result, the wavefunction can be described more accurately without…
We propose a wave operator method to calculate eigenvalues and eigenvectors of large parameter-dependent matrices, using an adaptative active subspace. We consider a hamiltonian which depends on external adjustable or adiabatic parameters,…
An implementation of full self-consistency over the electronic density in the DFT+DMFT framework on the basis of a plane wave-projector augmented wave (PAW) DFT code is presented. It allows for an accurate calculation of the total energy in…
We formulate and implement a spectral method for solving the Schrodinger equation, as it applies to quasi-one-dimensional materials and structures. This allows for computation of the electronic structure of important technological materials…
Semi-analytical methods, such as rigorous coupled wave analysis, have been pivotal for numerical analysis of photonic structures. In comparison to other methods, they offer much faster computation, especially for structures with constant…
The periodic standing wave (PSW) method for the binary inspiral of black holes and neutron stars computes exact numerical solutions for periodic standing wave spacetimes and then extracts approximate solutions of the physical problem, with…
This article is concerned with the numerical solution of convex variational problems. More precisely, we develop an iterative minimisation technique which allows for the successive enrichment of an underlying discrete approximation space in…
Elastic full-waveform inversion (EFWI) is a process used to estimate subsurface properties by fitting seismic data while satisfying wave propagation physics. The problem is formulated as a least-squares data fitting minimization problem…
We consider the approximation of elliptic eigenvalue problem with an immersed interface. The main aim of this paper is to prove the stability and convergence of an immersed finite element method (IFEM) for eigenvalues using Crouzeix-Raviart…
Quantum chemistry is regarded to be one of the first disciplines that will be revolutionized by quantum computing. Although universal quantum computers of practical scale may be years away, various approaches are currently being pursued to…
This paper presents an extension of the recently introduced planewave density interpolation (PWDI) method to the electric field integral equation (EFIE) formulation of problems of scattering and radiation by perfect electric conducting…
In this paper, we propose a parallel optimization method for electronic structure calculations based on a single orbital-updating approximation. It is shown by our numerical experiments that the method is efficient and reliable for atomic…
Phonon calculations based on first principle electronic structure theory, such as the Kohn-Sham density functional theory, have wide applications in physics, chemistry and material science. The computational cost of first principle phonon…
In this work, we propose and analyze a pointwise a posteriori error estimator for simple eigenvalues of elliptic eigenvalue problems with adaptive finite element methods (AFEMs). We prove the reliability and efficiency of the residual-type…
We introduce a novel adaptive eigenvalue filtering strategy to stabilize and accelerate the optimization of Neo-Hookean energy and its variants under the Projected Newton framework. For the first time, we show that Newton's method,…
A general algorithm for calculating the reflection and refraction of nonuniform plane waves from an arbitrarily oriented and charged planar interface between two lossy isotropic media is proposed based on the decomposition of the complex…
Structural learning, a method to estimate the parameters for discrete energy minimization, has been proven to be effective in solving computer vision problems, especially in 3D scene parsing. As the complexity of the models increases,…