Related papers: Optimal finite-range atomic basis sets for liquid …
We present an orbital-resolved extension of the Hubbard $U$ correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly…
The finite element method has become a preeminent simulation technique in electromagnetics. For problems involving anisotropic media and metamaterials, proper algorithms should be developed. It has been proved that discretizing in quadratic…
Precise knowledge of optical lattice depths is important for a number of areas of atomic physics, most notably in quantum simulation, atom interferometry and for the accurate determination of transition matrix elements. In such experiments,…
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…
The radial basis function (RBF) approach has been used to improve the mass predictions of nuclear models. However, systematic deviations exist between the improved masses and the experimental data for nuclei with different odd-even parities…
We present a spectral finite-element formulation of the optimized effective potential (OEP) method for atomic structure calculations in the random phase approximation (RPA). In particular, we develop a finite-element framework that employs…
The accurate and efficient representation of atmospheric dynamics remains a central challenge in numerical weather prediction. A particular difficulty arises from the strong anisotropy of the atmosphere, in which horizontal and vertical…
We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…
We describe the implementation of orbital optimization for the models in the perfect pairing hierarchy [Lehtola et al, J. Chem. Phys. 145, 134110 (2016)]. Orbital optimization, which is generally necessary to obtain reliable results, is…
We create low-entropy states of neutral atoms by utilizing a conceptually new optical-lattice technique that relies on a high-precision, high-bandwidth synthesis of light polarization. Polarization-synthesized optical lattices provide two…
Atomic orbitals underpin our understanding of electronic structure, providing intuitive descriptions of bonding, charge transfer, magnetism, and correlation effects. Despite their utility, an atomic basis that is adaptable, strictly…
In this work, we develop a framework for atomistic modeling of electronic polarizability to predict the Raman spectra of hydrogen-bonded clusters and liquids from molecular dynamics (MD) simulations. The total polarizability of the system…
The behavior of orbits in charged-particle beam transport systems, including both linear and circular accelerators as well as final focus sections and spectrometers, can depend sensitively on nonlinear fringe-field and high-order-multipole…
Since in periodic systems, a given element may be present in different spatial arrangements displaying vastly different physical and chemical properties, an elemental basis set that is independent of physical properties of materials may…
We develop a quantum-classical hybrid algorithm to calculate the analytical second-order derivative of the energy for the orbital-optimized variational quantum eigensolver (OO-VQE), which is a method to calculate eigenenergies of a given…
Methods of preparation and analysis of structured waves of light, electrons, and atoms have been advancing rapidly. Despite the proven power of neutrons for material characterization and studies of fundamental physics, neutron science has…
A general approach was proposed in this article to develop high-order exponentially fitted basis functions for finite element approximations of multi-dimensional drift-diffusion equations for modeling biomolecular electrodiffusion…
Elucidating the atomic structure of liquid and glass is one of the important open questions in condensed matter physics. In the conventional bottom-up approach one starts with focusing on an atom and the short-range order of its neighboring…
The compact fourth-order finite-difference scheme for solving the 1d wave equation is studied. New error bounds of the fractional order $\mathcal{O}(h^{4(\lambda-1)/5})$ are proved in the mesh energy norm in terms of data, for two initial…
This thesis details an effort to generate astrophysically interesting solutions to the two-body problem in General Relativity. The thesis consists of two main parts. The first part presents an analytical variational principle for describing…