Related papers: Accurate Helium-Benzene Potential: from CCSD(T) to…
Atomistic simulations are a powerful tool for studying the dynamics of molecules, proteins, and materials on wide time and length scales. Their reliability and predictiveness, however, depend directly on the accuracy of the underlying…
Advances in hyperspectral imaging modes including electron energy loss spectroscopy (EELS) in scanning transmission electron microscopy (STEM) bring forth the challenges of exploratory and subsequently physics-based analysis of…
To further develop accurate and large-scale simulations of electrochemical interfaces, we propose a unified explicit electric potential framework to simultaneously predict atomic forces and electron density distributions. The framework…
In order to predict the potential energy surface (PES) from measured structure in equilibrium state, one should typically perform trial-and-error statistical thermodynamic simulation with assumed multibody interactions. Very recently, we…
We develop a model based on the fractional exclusion statistics (FES) applicable to non-homogeneous interacting particle systems. Here the species represent elementary volumes in an (s+1)-dimensional space, formed by the direct product…
The strength and tensor structure of the Higgs boson's interactions are investigated within an effective field theory framework, which allows new CP-even and CP-odd interactions that can lead to changes in the kinematic properties of the…
We examine the performance of the density matrix embedding theory (DMET) recently proposed in [G. Knizia and G. K.-L. Chan, Phys. Rev. Lett. 109, 186404 (2012)]. The core of this method is to find a proper one-body potential that generates…
In this paper, we propose a novel multiscale model reduction strategy tailored to address the Poisson equation within heterogeneous perforated domains. The numerical simulation of this intricate problem is impeded by its multiscale…
The paper is a continuation of our previous work on the strong convergence to equilibrium for the spatially homogeneous Boltzmann equation for Bose-Einstein particles for isotropic solutions at low temperature. Here we study the influence…
Ground State Energy Estimation (GSEE) is a central problem in quantum chemistry and condensed matter physics, demanding efficient algorithms to solve complex electronic structure calculations. This work introduces a structured benchmarking…
Triply periodic minimal surfaces (TPMS) are a class of metamaterials with a variety of applications and well-known primitive morphologies. We present a new method for discovering novel microscale TPMS structures with exceptional…
Improved constraints on current model parameters in a heavy-ion collision model are established using the latest measurements from three distinct collision systems. Various observables are utilized from Au--Au collisions at…
Modeling non-empirical and highly flexible interatomic potential energy surfaces (PES) using machine learning (ML) approaches is becoming popular in molecular and materials research. Training an ML-PES is typically performed in two stages:…
We reveal limitations of several standard coupled-cluster (CC) methods with perturbation-theorybased noniterative or approximate iterative treatments of triple excitations when applied to thedetermination of highly accurate potential energy…
Earlier tests show that the Tao-Perdew-Staroverov-Scuseria (TPSS) nonempirical meta-generalized gradient approximation (meta-GGA) for the exchange-correlation energy yields more accurate surface energies than the local spin density (LSD)…
Combined electric power system and High-Altitude Electromagnetic Pulse (HEMP) models are being developed to determine the effect of a HEMP on the US power grid. The work relies primarily on deterministic methods; however, it is…
Computational chemistry has become an important tool to predict and understand molecular properties and reactions. Even though recent years have seen a significant growth in new algorithms and computational methods that speed up quantum…
A new nine-dimensional potential energy surface (PES) and dipole moment surface (DMS) for silane have been generated using high-level \textit{ab initio} theory. The PES, CBS-F12$^{\,\mathrm{HL}}$, reproduces all four fundamental term values…
Accurate simulations of high-pressure transcritical fuel sprays are essential for the design and optimization of next-generation gas turbines, internal combustion engines, and liquid propellant rocket engines. Most important and challenging…
Open quantum systems theory is central to describing the dynamics and equilibration of dilute-gas Bose-Einstein condensates (BECs). We present an analysis of the linearized stochastic projected Gross-Pitaevskii equation (SPGPE) describing…