Related papers: Atomic Confinement Potentials and the Generation o…
The discrete and charge-separated nature of matter - electrons and nuclei - results in local electrostatic fields that are ubiquitous in nanoscale structures and are determined by their shape, material, and environment. Such fields are…
Amorphous solids, confined on the nano-scale, exhibit a wealth of novel phenomena yet to be explored. In particular, the response of such solids to a mechanical load is not well understood and, as has been demonstrated experimentally, it…
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…
Electronic structure calculations remain a major bottleneck in atomistic simulations and, not surprisingly, have attracted significant attention in machine learning (ML). Most existing approaches learn a direct map from molecular…
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…
Accurate description of deformed atomic nuclei by the orbital-free density functional theory has been a longstanding textbook challenge, due to the difficulty in accounting for the intricate quantum shell effects that are present in such…
The generalized pseudospectral method is employed to study spherical confinement in two simple Coulombic systems: (i) well celebrated and heavily studied H atom (ii) relatively less explored Hulth\'en potential. In both instances, arbitrary…
Development of a network for remote entanglement of quantum processors is an outstanding challenge in quantum information science. We propose and analyze a two-species architecture for remote entanglement of neutral atom quantum computers…
In a hybrid atom-optomechanical system, the optical coupling of a mechanical mode of a nanomembrane in an optical cavity with a distant interacting atom gas permits highly non-classical quantum many-body states. We show that the mechanical…
Shell-wise orbital slotting in Low Earth Orbit (LEO) can improve space safety, simplify space traffic coordination and management, and optimize orbital capacity. This paper describes two methods to generate 2D Lattice Flower Constellations…
Nuclear quantum effects are essential for correctly describing hydrogen-rich materials at high pressures. Superconducting hydrides and ice are prime examples of such systems, requiring the inclusion of lattice anharmonicity and nuclear…
Atomically engineered artificial lattices are a useful tool for simulating complex quantum phenomena, but have so far been limited to the study of Hamiltonians where electron-electron interactions do not play a role -- but it's precisely…
Quantum confinement of surface electrons in two-dimensional metal-organic porous networks offers a powerful route to engineer electronic states for emerging quantum and spintronic technologies at the molecular scale. To date, such…
The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…
In this paper we continue our development of a dimensional perturbation theory (DPT) treatment of N identical particles under quantum confinement. DPT is a beyond-mean-field method which is applicable to both weakly and strongly-interacting…
Localized basis sets in the projector augmented wave formalism allow for computationally efficient calculations within density functional theory (DFT). However, achieving high numerical accuracy requires an extensive basis set, which also…
Carbon capture is vital for decarbonizing heavy industries such as steel and chemicals. Metal-organic frameworks (MOFs), with their high surface area and structural tunability, are promising materials for CO2 capture. This study focuses on…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
At low densities, with decreasing temperatures, in symmetric nuclear matter alpha-particles are formed, which eventually give raise to a quantum condensate with four-nucleon alpha-like correlations (quartetting). Starting with a model of…
The scaling of neutral atoms to large $Z$, combining periodicity with a gradual trend to homogeneity, is a fundamental probe of density functional theory, one that has driven recent advances in understanding both the kinetic and…