Related papers: Combined energy -- diffraction data refinement of …
The variational determination of the two-fermion reduced density matrix is described for harmonically trapped, ultracold few-fermion systems in one dimension with equal spin populations. This is accomplished by formulating the problem as a…
Fermionic cold atoms in optical traps provide viable quantum simulators of correlation effects in electronic systems. For dressed Rydberg atoms in two-dimensional traps with out-of-plane dipole moments, a realistic model of the pairwise…
Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…
Systematic investigation of the accuracy of the description of the energies of deformed one-quasiparticle states has been performed in covariant density functional theory in actinide and rare-earth mass regions. The sources of the…
Density functional approximations (DFAs) suffer from delocalization error, which limits their accuracy in predicting electron affinities (EAs), ionization potentials (IPs), and quasiparticle energies. In this work, we present a theoretical…
We show that the information gained in spectroscopic experiments regarding the number and distribution of atomic environments can be used as a valuable constraint in the refinement of the atomic-scale structures of nanostructured or…
Recently, we developed a method to construct polynomial interatomic potentials from ab-initio calculations in order to accurately describe laser excited solids [PRL 124, 085501 (2020)]. However, ab-initio methods, and therefore analytical…
We present and discuss some ideas concerning an ``average-pair-density functional theory'', in which the ground-state energy of a many-electron system is rewritten as a functional of the spherically and system-averaged pair density. These…
The matter-enhanced oscillations of two neutrino flavors are studied using a uniform semiclassical approximation. Unlike some analytic studies which have focused on certain exactly-solvable densities, this method can be used for an…
Analytic and numerical results for quasiperiodic tight-binding models are reviewed, with emphasis on two and three-dimensional models which so far are beyond a mathematically rigorous treatment. In particular, we consider energy spectra of…
A first principles density functional based linear response theory (the so called Density Functional Perturbation theory \cite{dfpt}) has been combined separately with two recently developed formalism for a systematic study of the lattice…
Quasicrystals are long-range ordered and yet non-periodic. This interplay results in a wealth of intriguing physical phenomena, such as the inheritance of topological properties from higher dimensions, and the presence of non-trivial…
The paper presents numerical simulations performed on dielectric properties of two-dimensional binary composites on eleven regular space filling tessellations. First, significant contributions of different parameters, which play an…
Real-world data generation often involves complex inter-dependencies among instances, violating the IID-data hypothesis of standard learning paradigms and posing a challenge for uncovering the geometric structures for learning desired…
The extension of the first-principles generalized pseudopotential theory (GPT) to transition-metal (TM) aluminides produces pair and many-body interactions that allow efficient calculations of total energies. In aluminum-rich systems…
As the second 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 extended…
Interactions between negatively charged aluminosilicate species and positively charged metal cations are critical to many important engineering processes and applications, including sustainable cements and aluminosilicate glasses. In an…
Simulating entangled atoms is a prerequisite to modeling quantum materials and remains an outstanding challenge for theory. I introduce a correlated wavefunction approach capable of simulating large entangled systems, and demonstrate its…
We present a finite-difference integration algorithm for solution of a system of differential equations containing a diffusion equation with nonlinear terms. The approach is based on Crank-Nicolson method with predictor-corrector algorithm…
Motivated by recent experimental findings, we investigate the possible occurrence and characteristics of quasicrystalline order in two-dimensional mixtures of point dipoles with two sorts of dipole moments. Despite the fact that the dipolar…