Related papers: New biorthogonal potential--density basis function…
Completeness relations are associated through Mercer's theorem to complete orthonormal basis of square integrable functions, and prescribe how a Dirac delta function can be decomposed into basis of eigenfunctions of a Sturm-Liouville…
A new construction of biorthogonal splines for isogeometric mortar methods is proposed. The biorthogonal basis has a local support and, at the same time, optimal approximation properties, which yield optimal results with mortar methods. We…
The structural properties of additive binary hard-sphere mixtures are addressed as a follow-up of a previous paper [S. Pieprzyk et al., Phys. Rev. E 101, 012117 (2020)]. The so-called rational-function approximation method and an approach…
We report a universal density-based basis-set incompleteness correction that can be applied to any wave function method. The present correction, which appropriately vanishes in the complete basis set (CBS) limit, relies on short-range…
We introduce the functional hierarchical tensor under a wavelet basis (FHT-W) ansatz for high-dimensional density estimation in lattice models. Recently, the functional tensor network has emerged as a suitable candidate for density…
Forty-five years after the point de d\'epart [1] of density functional theory, its applications in chemistry and the study of electronic structures keep steadily growing. However, the precise form of the energy functional in terms of the…
We introduce a density functional formalism to study the ground-state properties of strongly-correlated dipolar and ionic ultracold bosonic and fermionic gases, based on the self-consistent combination of the weak and the strong coupling…
Using the recently developed so-called White Bear version of Rosenfeld's Fundamental Measure Theory we calculate the depletion potentials between a hard-sphere colloidal particle in a solvent of small hard spheres and simple models of…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
We present a novel analytical method for calculating the spectral function and the density of states in speckle potentials, valid in the semiclassical regime. Our approach relies on stationary phase approximations, allowing us to describe…
A fermion ground state energy functional is set up in terms of particle density, relative pair density, and kinetic energy tensor density. It satisfies a minimum principle if constrained by a complete set of compatibility conditions. A…
We demonstrate the accuracy of the hypernetted chain closure and of the mean-field approximation for the calculation of the fluid-state properties of systems interacting by means of bounded and positive-definite pair potentials with…
Let $X$ be a space of homogeneous type and $L$ be a nonnegative self-adjoint operator on $L^2(X)$ satisfying Gaussian upper bounds on its heat kernels. In this paper we develop the theory of weighted Besov spaces…
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…
A new approach to approximate the kinetic-energy-functional dependent component ($v_t[\rho_A,\rho_B](\vec{r})$) of the effective potential in one-electron equations for orbitals embedded in a frozen density environment (Eqs. 20-21 in…
In this theoretical study, we have derived a simplified analytical expression for the binding energy per nucleon as a function of density and isospin asymmetry within the relativistic mean-field model. We have generated a new…
Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…
For weighted $L^1$ space on the unit sphere of $\RR^{d+1}$, in which the weight functions are invariant under finite reflection groups, a maximal function is introduced and used to prove the almost everywhere convergence of orthogonal…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
In recent years, "composite" density-functional-theory-based methods comprising specially optimized combinations of functionals, basis sets, and empirical corrections have become widely used owing to their robustness and computational…