Related papers: Systematically Improvable Numerical Atomic Orbital…
The reduced basis method is used to construct a "universal" basis of Dirac orbitals that may be applicable throughout the nuclear chart to calibrate covariant energy density functionals. Relative to our earlier work using the…
First-principles electronic structure calculations have been very useful in understanding some of the properties of the new iron-based superconductors. Further explorations of the role of the individual atomic orbitals in explaining various…
Explicitly correlated methods such as MP2-F12 and CCSD(F12*) exhibit much faster basis set convergence (asymptotically $\propto L^{-7}$, with L the highest angular momentum) than orbital-only approaches. Yet it has been pointed out that…
We introduce an efficient method TTN-HEOM for exactly calculating the open quantum dynamics for driven quantum systems interacting with highly structured bosonic baths by combining the tree tensor network (TTN) decomposition scheme to the…
In this paper, we propose scalable distributed beamforming schemes over low Earth orbit (LEO) satellite networks that rely solely on statistical channel state information for downlink orthogonal frequency division multiplexing systems. We…
In this article, we consider the extended Kohn-Sham model for atoms subjected to cylindrically-symmetric external potentials. The variational approximation of the model and the construction of appropriate discretization spaces are detailed…
The projector augmented wave (PAW) method of Bl\"ochl linearly maps smooth pseudo wavefunctions to the highly oscillatory all-electron DFT orbitals. Compared to norm-conserving pseudopotentials (NCPP), PAW has the advantage of lower kinetic…
We introduce the concept of fractured stochastic orbitals (FSOs), short vectors that sample a small number of space points and enable an efficient stochastic sampling of any general function. As a first demonstration, FSOs are applied in…
This paper develops the structure-preserving finite volume weighted essentially non-oscillatory (WENO) hybrid schemes for the shallow water equations under the arbitrary Lagrangian-Eulerian (ALE) framework, dubbed as ALE-WENO schemes. The…
We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit coupling (SOC) treatments in Kohn-Sham and hybrid density-functional theory by providing a band structure benchmark set for the valence and low-lying…
An efficient algorithm to simulate dynamics of open quantum system is presented. The method describes the dynamics by unraveling stochastic wave functions converging to a density operator description. The stochastic techniques are based on…
We present a general, numerically motivated approach to the construction of symmetry adapted basis functions for solving ro-vibrational Schr\"{o}dinger equations. The approach is based on the property of the Hamiltonian operator to commute…
Twisted magnons (TMs) carrying orbital angular momentum (OAM) have attracted much attention from the magnonic community. The fabrication of such novel magnon state however is still challenging. Here we present a simple method to generate…
We present an efficient scheme for accurate electronic structure interpolations based on the systematically improvable optimized atomic orbitals. The atomic orbitals are generated by minimizing the spillage value between the atomic basis…
In practical implementations of density-functional theory, the only term where an orbital description is needed is the kinetic one. Even this term in principle depends on the density only, but its explicit form is unknown. We provide a…
For the representation of spin-$s$ band-limited functions on the sphere, we propose a sampling scheme with optimal number of samples equal to the number of degrees of freedom of the function in harmonic space. In comparison to the existing…
Modal analysis is the process of estimating a system's modal parameters such as its natural frequencies and mode shapes. One application of modal analysis is in structural health monitoring (SHM), where a network of sensors may be used to…
Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referenced) electrons. We use a low-cost approximate solution of…
An energy preserving reduced order model is developed for the nontraditional shallow water equation (NTSWE) with full Coriolis force. The NTSWE in the noncanonical Hamiltonian/Poisson form is discretized in space by finite differences. The…
We have used time-resolved scanning Kerr microscopy (TRSKM) and micromagnetic simulations to demonstrate that, when driven by spatially uniform microwave field, the edges of patterned magnetic samples represent both efficient and highly…