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We prove the existence of a solution to an equation governing the number density within a compact domain of a discrete particle system for a prescribed class of particle interactions taking into account the effects of the diffusion and…
We employed density functional theory-based ab initio molecular dynamics simulations to examine the hydration structure of several common alkali and alkali earth metal cations. We found that the commonly used atom pairwise dispersion…
The fundamental non-Hermitian nature of the forms of coupled-cluster (CC) theory widely used in quantum chemistry has usually been viewed as a negative, but the present letter shows how this can be used to advantage. Specifically, the…
The density profiles of dark matter haloes can potentially probe dynamics, fundamental physics, and cosmology, but some of the most promising signals reside near or beyond the virial radius. While these scales have recently become…
We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness correction based on density-functional theory (DFT) [E. Giner et al., J. Chem. Phys. 149, 194301 (2018)]. This basis-set correction relies…
We study the quantum corrections to the polarizability of isolated metallic mesoscopic systems using the loop-expansion in diffusive propagators. We show that the difference between connected (grand-canonical ensemble) and isolated…
Atomic diffusion affects the properties of various engineering materials, which predominantly occur in the polycrystalline state. A rigorous description of polycrystalline diffusion must therefore account for crystallographic defects,…
An exact method to compute the entire equilibrium reduced density matrix for systems characterized by a system-bath Hamiltonian is presented. The approach is based upon a stochastic unraveling of the influence functional that appears in the…
Basis sets of atomic orbitals are very efficient for density functional calculations but lack a systematic variational convergence. We present a variational method to optimize numerical atomic orbitals using a single parameter to control…
Most approximations for stochastic differential equations with high-dimensional, non-Gaussian inputs suffer from a rapid (e.g., exponential) increase of computational cost, an issue known as the curse of dimensionality. In astrodynamics,…
The rapidly growing interest in simulating condensed-phase materials using quantum chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic calculations. Unfortunately, most standard Gaussian basis…
An accurate description of electron correlation energies in molecules requires either basis set extrapolation or the use of explicitly-correlated wave functions that address the deficiencies of standard determinantal expansions at short…
Non-Hermitian photonic systems capable of perfectly absorbing incident radiation recently attracted much attention both because fundamentally they correspond to an exotic scattering phenomenon (a real-valued scattering matrix zero) and…
Airy beams are known for displaying shape invariance and self-acceleration along the transverse direction while they propagate forwards. Although these properties could be associated with the beam coherence, it has been revealed that they…
Abridged abstract: Inert interactions between randomly moving entities and spatial disorder play a crucial role in quantifying the diffusive properties of a system. These interactions affect only the movement of the entities, and examples…
The mechanism of decoherence for a quantum system with rotational degrees of freedom is studied. From a simple model of elastic scattering, we show that the non-diagonal density matrix elements of the system exponentially decay. The decay…
This work provides a self-consistent extension of the recently proposed density-based basis-set correction method for wave-function electronic-structure calculations [J. Chem. Phys. 149, 194301 (2018)]. In contrast to the previously used…
Although the standard cosmological model, the so-called $\Lambda$ Cold Dark Matter ("$\Lambda$CDM"), appears to fit well observations at the cosmological level, it is well known that it possesses several inconsistencies at the galactic…
Depth completion is a pivotal challenge in computer vision, aiming at reconstructing the dense depth map from a sparse one, typically with a paired RGB image. Existing learning based models rely on carefully prepared but limited data,…
The input of almost every machine learning algorithm targeting the properties of matter at the atomic scale involves a transformation of the list of Cartesian atomic coordinates into a more symmetric representation. Many of the most popular…