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Large-scale atomistic simulations rely on interatomic potentials providing an efficient representation of atomic energies and forces. Modern machine-learning (ML) potentials provide the most precise representation compared to electronic…
Variational mutual information (MI) estimators are widely used in unsupervised representation learning methods such as contrastive predictive coding (CPC). A lower bound on MI can be obtained from a multi-class classification problem, where…
We analyze two-particle binding factors of H2, LiH, and HeH+ molecules/ions with the help of our original exact diagonalization ab intio (EDABI) approach. The interelectronic correlations are taken into account rigorously within the second…
A novel atomistic-continuum method (ACM) based on finite element method (FEM) is proposed to numerically simulate the nano-scaled Poisson's ratio and Young's modulus effect of Lithium (Li) body-centered cubic (BCC) structure. The potential…
The zero range potential is constructed for a system of two particles interacting via the Coulomb potential. The singular part of the asymptote of the wave function at the origin which is caused by the common effect of the zero range…
Li$_6$PS$_5$Cl is a promising candidate for the solid electrolyte in all-solid-state Li-ion batteries. In applications, this material is in a polycrystalline state with grain boundaries (GBs) that can affect ionic conductivity. While…
We propose a non-perturbative $ab$ $initio$ approach to calculate the electrical conductivity of a liquid metal. Our approach is based on the Kubo formula and the theory of electron-phonon coupling (EPC), and unlike the conventional…
The electromagnetic(EM) interactions between charged protons on the correlations of nucleons are discussed by introducing the Anderson-Higgs mechanism of broken U(1) EM symmetry into the relativistic nuclear theory with a parametric photon…
A generalized Anderson model for a magnetic impurity in an interacting one-dimensional electron gas is studied via a mapping onto a classical Coulomb gas. For weak potential scattering, the local-moment parameter regime expands as repulsive…
We investigate a model of a single resonant level coupled to the edge of a quantum wire in the Luttinger liquid phase or to the middle of a chiral Luttinger liquid via both tunneling and a contact interaction. Utilizing the Yuval-Anderson…
Understanding ion adsorption at electrified metal-electrolyte interfaces is essential for accurate modeling of electrochemical systems. Here, we systematically investigate the free energy profiles of Na$^+$, Cl$^-$, and F$^-$ ions at the…
Efficient materials discovery requires reducing costly first-principles calculations for training machine-learned interatomic potentials (MLIPs). We develop an active learning (AL) framework that iteratively selects informative structures…
Electronic nearsightedness is one of the fundamental principles governing the behavior of condensed matter and supporting its description in terms of local entities such as chemical bonds. Locality also underlies the tremendous success of…
Due consideration of proton optical--model potential (OMP) anomalies at sub-Coulomb energies for medium--weight nuclei is shown to be critical for the analysis of the unprecedented measurement of $^{59}$Cu$(p,\alpha)^{56}$Ni reaction cross…
Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically, their microscopic understanding has been hampered by the inability of traditional analytical and numerical methods to fully capture the complex…
Modeling lithium-ion battery (LIB) degradation offers significant cost savings and enhances the safety and reliability of electric vehicles (EVs) and battery energy storage systems (BESS). Whilst data-driven methods have received great…
Electrolyte solutions play critical role in a vast range of important applications, yet an accurate and scalable method of predicting their properties without fitting to experiment has remained out of reach, despite over a century of…
Two- and three-dimensional electron gases with a uniform neutralizing background are studied at negative compressibility. Parametrized expressions for the dielectric function are used to access this strong-coupling regime, where the…
We derive asymptotically exact expressions for the thermopower and figure of merit of a quantum impurity connecting two noninteracting leads in the linear response regime where the chemical potential and temperature differences between the…
Machine learning interatomic potentials (MLIPs) with broad chemical flexibility are important for atomistic simulations of compositionally complex materials such as high-entropy alloys. Here, we study two state-of-the-art MLIP frameworks,…