Related papers: First-Principles Electronegativity Scale from the …
The universal properties of charged particles are modified by the presence of a long-range Coulomb interaction. We investigate the modification of Efimov universality as a function of the Coulomb strength using the Gaussian expansion…
Alignment of electrostatic potential between different atomic configurations is necessary for first-principles calculations of band offsets across interfaces and formation energies of charged defects. However, strong oscillations of this…
The one-electron Li-containing Coulomb systems of atomic type $(li, e)$ and molecular type $(li, li, e)$, $(li, \alpha, e)$ and $(li, p, e)$ are studied in the presence of a strong magnetic field $B \leq 10^{7}$ a.u. in the non-relativistic…
We report a metrology scheme which measures magnetic susceptibility of an atomic spin ensemble along the $x$ and $z$ direction and produces parameter estimation with precision beating the standard quantum limit. The atomic ensemble is…
Interatomic potentials (IAPs), which describe the potential energy surface of atoms, are a fundamental input for atomistic simulations. However, existing IAPs are either fitted to narrow chemistries or too inaccurate for general…
Electrostatic charging affects the many-body spectrum of Andreev states, yet its influence on their microwave properties has not been elucidated. We developed a circuit quantum electrodynamics probe that, in addition to transition…
Accurate and scalable machine-learned inter-atomic potentials (MLIPs) are essential for molecular simulations ranging from drug discovery to new material design. Current state-of-the-art models enforce roto-translational symmetries through…
A new code called VAAQP (Variational Average-Atom in Quantum Plasmas) is reported. The model as well as main results of previous studies are briefly recalled. The code is based on a new fully variational model of dense plasmas at…
Grand canonical simulations designed to resolve critical universality classes are reported for $z$:1 hard-core electrolyte models with diameter ratios $\lambda {=} a_+/a_- {\lesssim} 6$. For $z {=} 1$ Ising-type behavior prevails. Unbiased…
Reliable first-principles calculations of electrochemical processes require accurate prediction of the interfacial capacitance, a challenge for current computationally-efficient continuum solvation methodologies. We develop a model for the…
Discovering new superionic materials is essential for advancing solid-state batteries, which offer improved energy density and safety compared to the traditional lithium-ion batteries with liquid electrolytes. Conventional computational…
We study the effect of dilute pinning on the jamming transition. Pinning reduces the average contact number needed to jam unpinned particles and shifts the jamming threshold to lower densities, leading to a pinning susceptibility, $\chi_p$.…
We propose a theoretical/computational protocol based on the use of the Ground State (GS) Path Integral (PI) Quantum Monte Carlo (QMC) for the calculation of the kinetic and Coulomb energy density for a system of $N$ interacting electrons…
A novel Gaussian-Sinc mixed basis set for the calculation of the one-electron electronic structure within a uniform magnetic field in three dimensions is presented. The one-electron system is used to demonstrate the utility of this new…
The ascending chain condition on principal ideals (ACCP) is almost always complementary to atomicity within integral domains: in fact, Cohn initially stated that these two conditions were equivalent. This assertion has been shown to be…
Despite the importance of the electron correlation in the first-principles description of the Li-ion cathode materials, the Coulomb interaction parameter, U is often treated as an ad hoc value. In practice, one usually relies on empirical…
We present design and implementation of a novel neural network potential (NNP) and its combination with an electrostatic embedding scheme, commonly used within the context of hybrid quantum-mechanical/molecular-mechanical (QM/MM)…
The structure and transport of electrolytes in nanoscale channels are known to be affected by the electronic properties of the confining walls. This influence is particularly pronounced in quasi-one-dimensional nanotubes, where the high…
Equilibrium structures determine material properties and biochemical functions. We propose to machine learn phase-space averages, conventionally obtained by {\em ab initio} or force-field based molecular dynamics (MD) or Monte Carlo…
Various theories of quantum gravity predict the existence of a minimum length scale, which implies the Planck-scale modifications of the Heisenberg uncertainty principle to a so-called generalized uncertainty principle (GUP). Previous…