Related papers: Charge transfer excitations with range separated f…
Exact eigenstates for a set of two or more interacting electronic orbits in a magnetic field are studied for a class of factorized Hamiltonians with coupled Fermi surfaces. We study the condition for the existence of annihilation-creation…
Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-dependent density functional theory (TDDFT) to be used in…
The charge delocalization error, besides nondynamic correlation, has been a major challenge to density functional theory. Contemporary functionals undershoot the dissociation of symmetric charged dimers A2+, a simple but stringent test,…
We present algorithms for solving spatially nonlocal diffusion models on the unit sphere with spectral accuracy in space. Our algorithms are based on the diagonalizability of nonlocal diffusion operators in the basis of spherical harmonics,…
We describe a method for imposing the correct electron-nucleus (e-n) cusp in molecular orbitals expanded as a linear combination of (cuspless) Gaussian basis functions. Enforcing the e-n cusp in trial wave functions is an important asset in…
This paper introduces a segmented approach for solving constrained orbit transfer problems. The segments are connected through continuity constraints under the Theory of Functional Connections (TFC) mathematical framework that performs…
The auxiliary functions provide efficient computation of integrals arising at the self-consistent field (SCF) level for molecules using Slater-type bases. This applies both in relativistic and non-relativistic electronic structure theory.…
It is known that the separation of electrons into spinons and chargons, the spin-charge separation, plays a decisive role when describing strongly correlated density distributions in one dimension. In this manuscript, we extend the…
While ab initio many-body techniques have been able to successfully describe the properties of light and intermediate mass nuclei based on chiral effective field theory interactions, neutron-rich nuclei still remain out of reach for these…
Deeply Virtual Compton Scattering and electroproduction of mesons involve amplitudes that are analytic in energy. Analyticity enables Dispersion Relations (DR's) for such amplitudes, relating real and imaginary parts. Lately it has been…
We study linear-response time-dependent density-functional theory (DFT) based on the single-determinant range-separated hybrid (RSH) scheme, i.e. combining a long-range Hartree-Fock exchange kernel with a short-range DFT…
We study charge and spin transport in systems composed of itinerant electrons and localized magnetic moments of a Kitaev quantum spin liquid (QSL) phase. For example, $\alpha-{\rm RuCl}_3$ either intrinsically doped or in proximity to…
Exciton dissociation at heterojunctions in photovoltaic devices is not completely understood despite being fundamentally necessary to generate electrical current. One of the fundamental issues for ab initio calculations is that hybrid…
We present a spectrally accurate, efficient FFT-based method for the three-dimensional free-space Poisson equation with smooth, compactly supported sources. The method adopts a super-potential formulation: we first compute the convolution…
Orbital relaxation of the core region is a primary source of error in the computation of core ionization and core excitation energies. Recently, Transition-Potential Coupled Cluster (TP-CC) methods have been used to explicitly treat orbital…
The spatial correlations in transmitter node locations introduced by common multiple access protocols makes the analysis of interference, outage, and other related metrics in a wireless network extremely difficult. Most works therefore…
The distribution function of transmitted charge through a double-barrier junction is studied at zero temperature and at small applied voltage. Both a semiclassical model, in which the transport is described by jump rates, and a quantum…
X-ray photoemission spectra generally exhibit satellite features in addition to the quasi-particle peaks due to many-body excitations, which have been of considerable theoretical and experimental interest. However, the satellites attributed…
Using an end-to-end differentiable implementation of the Kohn-Sham self-consistent field equations, we obtain an accurate neural network-based exchange and correlation (XC) functional of the electronic density. The functional is optimized…
This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…