Related papers: Fast and scalable finite-element based approach fo…
We propose and analyze an extended Fourier pseudospectral (eFP) method for the spatial discretization of the Gross-Pitaevskii equation (GPE) with low regularity potential by treating the potential in an extended window for its discrete…
As the first component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for isolated…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
This paper introduces a new local plastic correction algorithm that is aimed at accelerating elasto-plastic finite element (FE) simulations for structural problems exhibiting localised plasticity (around e.g. notches, geometrical defects).…
Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost. Its applicability to large-scale simulations has been aided…
We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the…
This paper introduces discrete differential form spaces over two-dimensional manifold meshes that feature enhanced subdivision-induced inter-element regularity compared to conventional finite element (FE) spaces. This increase in smoothness…
We establish stable finite element (FE) approximations of convection-diffusion initial boundary value problems using the automatic variationally stable finite element (AVS-FE) method. The transient convection-diffusion problem leads to…
We present a computational approach which is tailored for reducing the complexity of the description of extended systems at the density functional theory level. We define a recipe for generating a set of localized basis functions which are…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method…
In this work, we optimize the 3D trajectory of an unmanned aerial vehicle (UAV)-based portable access point (PAP) that provides wireless services to a set of ground nodes (GNs). Moreover, as per the Peukert effect, we consider pragmatic…
In solid-state physics, energies of crystals are usually computed with a plane-wave discretization of Kohn-Sham equations. However the presence of Coulomb singularities requires the use of large plane-wave cut-offs to produce accurate…
In many mathematical models of physical phenomenons and engineering fields, such as electrical circuits or mechanical multibody systems, which generate the differential algebraic equations (DAEs) systems naturally. In general, the feature…
Broadly speaking, the calculation of core spectra such as electron energy loss spectra (EELS) at the level of density functional theory (DFT) usually relies one of two approaches: conceptually more complex but computationally efficient…
Adapting models pre-trained on large-scale datasets is a proven way to reach strong performance quickly for down-stream tasks. However, the growth of state-of-the-art mod-els makes traditional full fine-tuning unsuitable and difficult,…
The direct random-phase approximation (dRPA) is used to calculate and compare atomization energies for the HEAT set and 10 selected molecules of the G2-1 set using both plane waves and Gaussian-type orbitals. We describe detailed procedures…
Casting nonlocal problems in variational form and discretizing them with the finite element (FE) method facilitates the use of nonlocal vector calculus to prove well-posedeness, convergence, and stability of such schemes. Employing an FE…
Self-consistent relativistic random-phase approximation (RPA) in the radial coordinate representation is established by using the finite amplitude method (FAM). Taking the isoscalar giant monopole resonance in spherical nuclei as example,…