Related papers: First-principles density-functional calculations u…

We introduce a mixed density fitting scheme that uses both a Gaussian and a plane-wave fitting basis to accurately evaluate electron repulsion integrals in crystalline systems. We use this scheme to enable efficient all-electron Gaussian…

Order parameters based on spherical harmonics and Fourier coefficients already play a significant role in condensed matter research in the context of systems of spherical or point particles. Here, we extend these types of order parameter to…

Linear-scaling implementations of density functional theory (DFT) reach their intended efficiency regime only when applied to systems having a physical size larger than the range of their Kohn-Sham density matrix (DM). This causes a problem…

Deep cosmic microwave background polarization experiments allow a very precise internal reconstruction of the gravitational lensing signal in pricinple. For this aim, likelihood-based or Bayesian methods are typically necessary, where very…

Linear scaling methods for density-functional theory (DFT) simulations are formulated in terms of localised orbitals in real-space, rather than the delocalised eigenstates of conventional approaches. In local-orbital methods, relative to…

In this work, our aim is to reconstruct the unknown initial value from terminal data. We develop a numerical framework on nonuniform time grids for fractional wave equations under the lower regularity assumptions. Then, we introduce a…

All-sky, broadband, coherent searches for gravitational-wave pulsars are computationally limited. It is therefore important to make efficient use of available computational resources, notably by minimizing the number of templates used to…

The definition of local spatial densities by using sharply localized one-particle states is applied to spin-3/2 systems. Matrix elements of the electromagnetic current and the energy-momentum tensor are considered and integral expressions…

We use the weighted integral form of spherical Bessel functions, and introduce a new analytical set of complete and biorthogonal potential--density basis functions. The potential and density functions of the new set have finite central…

Localized surface plasmons are charge density oscillations confined to metallic nanoparticles. Excitation of localized surface plasmons by an electromagnetic field at an incident wavelength where resonance occurs results in a strong light…

We present a tensor-structured algorithm for efficient large-scale DFT calculations by constructing a Tucker tensor basis that is adapted to the Kohn-Sham Hamiltonian and localized in real-space. The proposed approach uses an additive…

We observe using ab initio methods that localized surface plasmon resonances in icosahedral silver nanoparticles enter the asymptotic region already between diameters of 1 and 2 nm, converging close to the classical quasistatic limit around…

To solve the Kohn-Sham equation within the framework of density functional theory, we develop a scheme to construct numerical atomic orbital (NAO) basis sets by contracting truncated spherical waves (TSWs). The contraction minimizes the…

The projection of the eigenfunctions obtained in standard plane-wave first-principle calculations is used for analyzing atomic-orbital basis sets. The "spilling" defining the error in such a projection allows the evaluation of the quality…

We have studied the effective response of composites of spherical particles each having a dielectric profile which varies along the radius of the particles. We developed a first-principles approach to compute the dipole moment of the…

We study the possibility for the implementation of linear wave structures on discrete grids with various dimensions. The systems of the first order differential equations for the set of virtual functions, describing the wave propagation,…

We present a new variational model for computing the electronic first-order density matrix of a crystalline material in presence of a local defect. A natural way to obtain variational discretizations of this model is to expand the…

We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…

When developing and assessing density functional theory methods, a finite basis set is usually employed. In most cases, however, the issue of basis set dependency is neglected. Here, we assess several basis sets and functionals. In…

In a recent paper we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions is optimized in situ and therefore adapted to the chemical…