Related papers: Numerical atomic orbitals for linear scaling
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
We study the optimal focusing of two-level atoms with a near resonant standing wave light, using both classical and quantum treatments of the problem. Operation of the focusing setup is considered as a nonlinear spatial squeezing of atoms…
The search for variation of the fundamental constants such as the fine structure constant $\alpha$ ($\alpha=e^2/\hbar c$) and the ratios of fundamental masses (e.g., electron to proton mass ratio $\mu=m_e/m_p$) is reviewed. Strong emphasis…
Atom probe tomography (APT) is routinely used for analyzing property-enhancing particles in the nanometer-size range and below, and plays a prominent role in the analysis of solute clusters. However, the question of how well these small…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
Optimally extracting information from measurements performed on a physical system requires an accurate model of the measurement interaction. Continuously probing the collective spin of an Alkali atom cloud via its interaction with an…
We perform several numerical studies for our recently published adaptive compressive tomography scheme [D. Ahn et al. Phys. Rev. Lett. 122, 100404 (2019)], which significantly reduces the number of measurement settings to unambiguously…
Recent developments in fully numerical methods promise interesting opportunities for new, compact atomic orbital (AO) basis sets that maximize the overlap to fully numerical reference wave functions, following the pioneering work of…
The full design of relevant systems for quantum applications, ranging from quantum simulation to sensing, is presented using a combination of atomistic methods. A prototypical system features a two-dimensional ordered distribution of spins…
We introduce natural atomic orbitals as the local projector to define the correlated subspace for DFT + DMFT (density functional theory plus dynamical mean-field theory) calculation. The natural atomic orbitals are found to be stably…
We introduce highly local basis sets for electronic structure which are very efficient for correlation calculations near the complete basis set limit. Our approach is based on gausslets, recently introduced wavelet-like smooth orthogonal…
Approximation/interpolation from spaces of positive definite or conditionally positive definite kernels is an increasingly popular tool for the analysis and synthesis of scattered data, and is central to many meshless methods. For a set of…
Symmetry considerations are at the core of the major frameworks used to provide an effective mathematical representation of atomic configurations that is then used in machine-learning models to predict the properties associated with each…
We have developed a linear scaling algorithm for calculating maximally-localized Wannier functions (MLWFs) using atomic orbital basis. An O(N) ground state calculation is carried out to get the density matrix (DM). Through a projection of…
A scheme for decoupling and selectively recoupling large networks of dipolar-coupled spins is proposed. The scheme relies on a combination of broadband, decoupling pulse sequences applied to all the nuclear spins with a band-selective pulse…
Linear-scaling electronic-structure techniques, also called O(N) techniques, rely heavily on the multiplication of sparse matrices, where the sparsity arises from spatial cut-offs. In order to treat very large systems, the calculations must…
Quantum simulation of the electronic structure problem is one of the most researched applications of quantum computing. The majority of quantum algorithms for this problem encode the wavefunction using $N$ Gaussian orbitals, leading to…
We describe computational tools that have been developed to simulate dynamical mass transfer in semi-detached, polytropic binaries that are initially executing synchronous rotation upon circular orbits. Initial equilibrium models are…
The program of systematic large-scale self-consistent nuclear mass calculations that is based on the nuclear density functional theory represents a rich scientific agenda that is closely aligned with the main research directions in modern…
A fast algorithm (linear in the degrees of freedom) for the solution of linear variable-coefficient rational-order fractional integral and differential equations is described. The approach is related to the ultraspherical method for…