Related papers: Optimal finite-range atomic basis sets for liquid …
We have developed x-ray diffraction measurements with high energy-resolution and accuracy to study water structure at three different temperatures (7, 25 and 66 C) under normal pressure. Using a spherically curved Ge crystal an energy…
The rapid development of ab initio nuclear structure methods towards doubly open-shell nuclei, heavy nuclei and greater accuracy occurs at the price of evermore increased computational costs, especially RAM and CPU time. While most of the…
We study a fully discrete finite element method for variable-order time-fractional diffusion equations with a time-dependent variable order. Optimal convergence estimates are proved with the first-order accuracy in time (and second order…
A set of analytical benchmarks for tracking programs is required for precision storage ring experiments. To determine the accuracy of precision tracking programs in electric and magnetic rings, a variety of analytical estimates of particle…
Ultracold atoms in optical lattices are a powerful tool for quantum simulation, precise measurement, and quantum computation. A fundamental problem in applying this quantum system is how to manipulate the higher bands or orbitals in Bloch…
The structural symmetry of solids plays an important role in defining their linear and nonlinear optical properties. The quest for versatile, cost-effective, large-scale, and defect-free approaches and materials platforms for tailoring…
The quantum simulation of real molecules and materials is one of the most highly anticipated applications of quantum computing. Algorithms for simulating electronic structure using a first-quantized plane wave representation are especially…
Polarized atomic ensembles play a crucial role in precision measurements. We demonstrate a novel method of creating atomic polarization in an alkali vapor in a continuous-wave regime. The method relies on a combination of optical pumping by…
The nuclear many-body problem for medium-mass systems is commonly addressed using wave-function expansion methods that build upon a second-quantized representation of many-body operators with respect to a chosen computational basis. While…
Calculations of the hyperpolarizability are typically much more difficult to converge with basis set size than the linear polarizability. In order to understand these convergence issues and hence obtain accurate ab initio values, we compare…
A class of complete potential-density basis sets in cylindrical (R,phi,z) coordinates is presented. This class is suitable for stability studies of galactic disks in three dimensions and includes basis sets tailored for disks with vertical…
Simplified, classical models of water are an integral part of atomistic molecular simulations, especially in biology and chemistry where hydration effects are critical. Yet, despite several decades of effort, these models are still far from…
We present an ``orbital'' free density functional theory for computing the quantum ground state of atomic clusters and liquids. Our approach combines the Bohm hydrodynamical description of quantum mechanics with an information theoretical…
In this work we present a new method of approximating the continuum wavefunctions with a discrete basis set. This method aims to be at least compatible with other well known methods of the electronic structure theory to describe processes…
In recent years, ultracold atoms in optical lattices have proven their great value as quantum simulators for studying strongly correlated phases and complex phenomena in solid-state systems. Here we reveal their potential as quantum…
An efficient method for calculating the electronic structure of systems that need a very fine sampling of the Brillouin zone is presented. The method is based on the variational optimization of a "single" (i.e. common to all points in the…
Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure calculations which, in the last years, are encountering a growing interest thanks to their favorable scaling with the system size and their…
Modern quantum chemistry can make quantitative predictions on an immense array of chemical systems. However, the interpretation of those predictions is often complicated by the complex wave function expansions used. Here we show that an…
The paper proposes a method to obtain the optimal basis set for solving the self consistent field (SCF) equations for large atomic systems in order to calculate the energy barriers in tunneling structures, with higher accuracy and speed.…
Acoustic wave propagation in a fluid with a random assortment of identical cylindrical scatterers is considered. While the leading order correction to the effective wavenumber of the coherent wave is well established at dilute areal density…