Related papers: Efficient Band Structure Calculation for Transitio…

In this paper, we compute the band structure of one- and two-dimensional phononic composites using the extended finite element method (X-FEM) on structured higher-order (spectral) finite element meshes. On using partition-of-unity…

We proposed a provably stable FDTD subgridding method for accurate and efficient transient electromagnetic analysis. In the proposed method, several field components are properly added to the boundaries of Yee's grid to make sure that the…

We present an accurate, first-principles study of the electronic structure and absorption spectrum of bulk copper within Density Functional Theory in the Local Density Approximation (DFT-LDA), including the study of intraband transitions.…

Over the last three decades a large number of experimental studies on several quasi one-dimensional (1D) metals and quasi1D Mott-Hubbard insulators have produced evidence for distinct spectral features identified with charge-only and…

We extend the conforming virtual element method to the numerical resolution of eigenvalue problems with potential terms on a polytopal mesh. An important application is that of the Schrodinger equation with a pseudopotential term. This…

We propose a systematic method of analyzing pseudopotential transferability based on linear-response properties of the free atom, including self-consistent chemical hardness and polarizability. Our calculation of hardness extends the…

Valence excitation spectra are computed for all deep-center silicon-vacancy defect types in 3C, 4H, and 6H silicon carbide (SiC) and comparisons are made with literature photoluminescence measurements. Nuclear geometries surrounding the…

Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…

We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…

We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…

We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…

Despite the numerous uses of semidefinite programming (SDP) and its universal solvability via interior point methods (IPMs), it is rarely applied to practical large-scale problems. This mainly owes to the computational cost of IPMs that…

Over this past decade, we combined the idea of stochastic resolution of identity with a variety of electronic structure methods. In our stochastic Kohn-Sham DFT method, the density is an average over multiple stochastic samples, with…

More than a century after discovery, the theory of conventional superconductivity remains incomplete. While the importance of electron-phonon coupling is understood, a controlled first-principles treatment of Coulomb interaction is lacking.…

We provide a concise review of the exponentially convergent multiscale finite element method (ExpMsFEM) for efficient model reduction of PDEs in heterogeneous media without scale separation and in high-frequency wave propagation. ExpMsFEM…

The quasi-potential is a key concept of the Large Deviation Theory for Stochastic Differential Equations (SDEs). Once the quasi-potential with respect to an attractor of the corresponding deterministic system is found, one can readily…

The peridynamic theory brings advantages in dealing with discontinuities, dynamic loading, and non-locality. The integro-differential formulation of peridynamics poses challenges to numerical solutions of complicated and practical problems.…

Ever increasing hardware capabilities and computation powers have made acquisition and analysis of big scientific data at the nanoscale routine, though much of the data acquired often turns out to be redundant, noisy, and/or irrelevant to…

The mysterious nature of the dark sector of the $\Lambda$CDM model is one of the main motivators behind the study of alternative cosmological models. A central quantity of interest for these models is the matter power spectrum, which…

In this paper we report a semianalytical model of the mass transfer impedance in microfluidic electrochemical chips (MEC). It is based on the molar advection diffusion equation in a microfluidic channel with a Poiseuille flow and an…