Related papers: Electron localization function for non-collinear s…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
Extended Kalman filter (EKF) does not guarantee consistent mean and covariance under linearization, even though it is the main framework for robotic localization. While Lie group improves the modeling of the state space in localization, the…
In [arXiv:2207.03377] the first closed formula of a faithful entanglement measure applicable to realistic electron systems has been derived. In the present work, we build on this key achievement with the ultimate goal of guiding the…
Entanglement is one of the most fascinating concepts of modern physics. In striking contrast to its abstract, mathematical foundation, its practical side is, however, remarkably underdeveloped. Even for systems of just two orbitals or sites…
In the quest for dynamic multimodal probing of a material's structure and functionality, it is critical to be able to quantify the chemical state on the atomic and nanoscale using element specific electronic and structurally sensitive tools…
The ground-state properties of superfluid nuclear systems with ^1S_0 pairing are studied within a local energy-density functional (LEDF) approach. A new form of the LEDF is proposed with a volume part which fits the Friedman- Pandharipande…
The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…
Calculations for two electrons in an elliptic quantum dot, using symmetry breaking at the unrestricted Hartree-Fock level and subsequent restoration of the broken parity via projection techniques, show that the electrons can localize and…
Effective Field Theory (EFT) is a general framework to parametrize the low-energy approximation to a UV model that is widely used in model-independent searches for new physics. The use of EFTs at the LHC can suffer from a 'validity' issue,…
It was recently shown [Y. Suzuki, L. Lacombe, K. Watanabe, and N. T. Maitra, Phys. Rev. Lett. 119, 263401 (2017)] that peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory are…
We study strongly confined plasmons in ultrathin gold and silver films by simulating electron energy-loss spectroscopy (EELS). Plasmon dispersion relations are directly retrieved from the energy- and momentum-resolved loss probability under…
Using a variation of the celebrated Volkov solution, the Klein-Gordon equation for a charged particle is reduced to a set of ordinary differential equations, exactly solvable in specific cases. The new quantum relativistic structures can…
Ensemble Kalman filter (EnKF) is an important data assimilation method for high dimensional geophysical systems. Efficient implementation of EnKF in practice often involves the localization technique, which updates each component using only…
The intricate relationship between electrons and the crystal lattice is a linchpin in condensed matter, traditionally described by the Fr\"ohlich model encompassing the lowest-order lattice-electron coupling. Recently developed quantum…
Electron localization property of a random chain changing under the influence of a constant electric field has been studied. We have adopted the multifractal scaling formalism to explore the possible localization behavior in the system. We…
A consistent strategy for the subtraction of the divergences in the nonlinearly realized Electroweak Model in the loop expansion is presented. No Higgs field enters into the perturbative spectrum. The local functional equation (LFE),…
We discuss the possibility of localizing an electron in a highly excited Rydberg state. The second-order correlation of emitted photons is the tool for the determination of electron position. This second-order correlation of emitted…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
The homogeneous electron gas (HEG) is a key ingredient in the construction of most exchange-correlation functionals of density-functional theory. Often, the energy of the HEG is parameterized as a function of its spin density $n$, leading…
We study the (de)localization phenomena of one-component lattice fermions in spin backgrounds. The O(3) classical spin variables on sites fluctuate thermally through the ordinary nearest-neighbor coupling. Their complex two-component…