Related papers: Optimal finite-range atomic basis sets for liquid …
We introduce a fluid dynamics algorithm that performs with nearly spectral accuracy, but uses finite-differences instead of FFTs to compute gradients and thus executes 10 times faster. The finite differencing is not based on a high-order…
The isoelectronic series of Be, Ne and Si are investigated using a variational determination of the second-order density matrix. A semidefinite program was developed that exploits all rotational and spin symmetries in the atomic system. We…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
Atomic systems have long provided a useful material platform with unique quantum properties. The efficient light-matter interaction in atomic vapors has led to numerous seminal scientific achievements including accurate and precise…
The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…
The framework of anisotropic hydrodynamics is generalized to include finite particle masses. Two schemes are introduced and their predictions compared with exact solutions of the kinetic equation in the relaxation time approximation. The…
Despite the dramatic progress made in neutrino oscillation studies recently, several fundamental neutrino parameters remain either unknown or poorly measured. We discuss in detail a method for their measurement by precision studies of…
In this paper we introduce an algorithm for determining the orbital elements and individual masses of visual binaries. The algorithm uses an optimal point, which minimizes a specific function describing the average length between the…
In this paper, we present a high order finite difference solver for anisotropic diffusion problems based on the first-order hyperbolic system method. In particular, we demonstrate that the construction of a uniformly accurate fifth-order…
In this work, we numerically study the higher-ordered/extended Boussinesq system describing the propagation of water-waves over flat topography. A reformulation of the same order of precision that avoids the calculation of high order…
The Hylleraas-B-splines basis set is introduced in this paper, which can be used to obtain the eigenvalues and eigenstates of helium-like system's Hamiltonian. Comparing with traditional B-splines basis, the rate of convergence of our…
We derive upper bounds to free-space concentration of electromagnetic waves, mapping out the limits to maximum intensity for any spot size and optical beam-shaping device. For sub-diffraction-limited optical beams, our bounds suggest the…
We are reinvestigating the hyperfine structure of sodium using a fully relativistic multiconfiguration approach. In the fully relativistic approach, the computational strategy somewhat differs from the original nonrelativistic counterpart…
To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functionals, which are originally developed for electron systems in…
The role of numerical accuracy in training and evaluating neural network-based potential energy surfaces is examined for different experimental observables. For observables that require third- and fourth-order derivatives of the total…
Variational quantum eigensolver ans\"atze hold considerable promise for ground-state energy calculations on near-term quantum hardware, yet most promising ansatz designs currently strongly depend on how well the molecular orbital basis…
We present a variational ansatz for the ground state of a strongly correlated Bose system. This ansatz goes beyond the Jastrow-Feenberg functional form and explicitly enforces coordination shells in the structure of the wavefunction. We…
In electronic structure theory, variational methods offer a valuable paradigm for approximating electronic ground states. However, for historical reasons, this principle is mostly restricted to model chemistries in pre-defined fixed basis…
Currently existing energy-stable parametric finite element methods for surface diffusion flow and other flows are usually limited to first-order accuracy in time. Designing a high-order algorithm for geometric flows that can also be…
High order algorithms have emerged in numerical astrophysics as a promising avenue to reduce truncation error (proportional to a power of the linear resolution $\Delta x$) with only a moderate increase to computational expense. Significant…