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Explicit-electron force fields introduce electrons or electron pairs as semi-classical particles in force fields or empirical potentials, which are suitable for molecular dynamics simulations. Even though semi-classical electrons are a…
Relatively light Top Partners are unmistakable signatures of reasonably Natural Composite Higgs models and as such they are worth searching for at the LHC. Their phenomenology is characterized by a certain amount of model-dependence, which…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
We perform a systematic quantum Monte Carlo study of the pairing correlation in the $S_4$ symmetric microscopic model for iron-based superconductors. It is found that the pairing with an extensive s-wave symmetry robustly dominates over…
The top-pions($\Pi^{0,\pm}$) and the top-Higgs($H_{TC}$) are the typical particles predicted by the topcolor-assisted technicolor (TC2) model and the observation of these particles can be regarded as the direct evidence of the TC2 model. In…
Ensembles of deep neural networks demonstrate improved performance over single models. For enhancing the diversity of ensemble members while keeping their performance, particle-based inference methods offer a promising approach from a…
We propose a size-consistent generalization of the recently developed spin-extended configuration interaction with singles and doubles (ECISD), where a CI wave function is explicitly spin-projected. The size-consistent effect is effectively…
Machine-learning of atomic-scale properties amounts to extracting correlations between structure, composition and the quantity that one wants to predict. Representing the input structure in a way that best reflects such correlations makes…
Effects of electron correlation in FeSi are studied in terms of the two-band Hubbard model with the density of states obtained from the band calculation. Using the self-consistent second-order perturbation theory combined with the local…
A functional theory based on single-particle occupation numbers is developed for pairing. This functional, that generalizes the BCS approach, directly incorporates corrections due to particle number conservation. The functional is…
Machine learning (ML) plays an important role in quantum chemistry, providing fast-to-evaluate predictive models for various properties of molecules. However, most existing ML models for molecular electronic properties use density…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
Single-molecule magnets (SMMs) are promising candidates for molecular-scale data storage and processing due to their strong magnetic anisotropy and long spin relaxation times. However, as temperature rises, interactions between electronic…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
We assess the dielectrically consistent reference interaction site model (DRISM) as an implicit electrolyte framework for modeling the electrochemical double layer, and compare it with the Poisson-Boltzmann model and explicit molecular…
We show that the expression of the high-density (i.e small-$r_s$) correlation energy per electron for the one-dimensional uniform electron gas can be obtained by conventional perturbation theory and is of the form $\Ec(r_s) = -\pi^2/360 +…
Collective optical excitations, such as localized surface plasmons in metallic nanoparticles and Mie resonances in high-index dielectrics, play a central role in nanoscale light--matter interactions. When such optical modes interact with…
A curious behavior of electron correlation energy is explored. Namely, the correlation energy is the energy that tends to drive the system toward that of the uniform electron gas. As such, the energy assumes its maximum value when a…
We examine metastable configurations of a two-dimensional system of interacting particles on a quenched random potential landscape and ask how the configurational pair correlation function is related to the particle interactions and the…