Related papers: Daubechies wavelets as a basis set for density fun…

We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa_2Cu_3O_7 using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopotential methods to…

We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…

An ab-initio pseudopotential calculation using density functional theory within the local density approximation has been performed to investigate the electronic properties of TlSe which is of chain-like crystal geometry. The energy bands…

Wavelet systems on the generalized Vilenkin groups are considered. An algorithmic method for the construction of orthogonal wavelet bases is presented. These bases consist of compactly supported test functions (i.e. functions whose Fourier…

A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…

In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…

Most modern calculations of many-electron atoms use basis sets of atomic orbitals. An accurate account for the electronic correlations in heavy atoms is very difficult computational problem and optimization of the basis sets can reduce…

We present a method for electronic structure calculations that retains all of the advantages of real space and addresses the inherent inefficiency of a regular grid, which has equal precision everywhere. The computations are carried out on…

A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…

The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal…

For describing the probability distribution of the positions and times of particles performing anomalous motion, fractional PDEs are derived from the continuous time random walk models with waiting time distribution having divergent first…

The aim of this paper is to show the usefulness of Meyer wavelets for the classical problem of density estimation and for density deconvolution from noisy observations. By using such wavelets, the computation of the empirical wavelet…

We present a set of efficient techniques in first-principles electronic-structure calculations utilizing the real-space finite-difference method. These techniques greatly reduce the overhead for performing integrals that involve…

We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…

We present a new kind of basis function for discretizing the Schr\"odinger equation in electronic structure calculations, called a gausslet, which has wavelet-like features but is composed of a sum of Gaussians. Gausslets are placed on a…

Nowadays the theory and application of wavelet decompositions plays an important role not only for the study of function spaces (of Lebesgue, Hardy, Sobolev, Besov, Triebel-Lizorkin type) but also for its applications in signal and…

We construct directional wavelet systems that will enable building efficient signal representation schemes with good direction selectivity. In particular, we focus on wavelet bases with dyadic quincunx subsampling. In our previous work, We…

Wavefunctions for large electron numbers suffer from an exponential growth of the Hilbert space which is required for their description. In fact, as pointed out by W. Kohn, for electron numbers $N > N_0$ where $N_0 \approx 10^3$ they become…

In this article, we combine the periodic sinc basis set with a curvilinear coordinate system for electronic structure calculations. This extension allows for variable resolution across the computational domain, with higher resolution close…

The combination of deep learning and ab initio materials calculations is emerging as a trending frontier of materials science research, with deep-learning density functional theory (DFT) electronic structure being particularly promising. In…