Related papers: Benchmarking Hydrogen-Helium Mixtures with QMC: En…
This work explores the ability of classical electronic structure methods to efficiently represent (compress) the information content of full configuration interaction (FCI) wave functions. We introduce a benchmark set of four hydrogen model…
Using density functional molecular dynamics simulations, we determine the equation of state for hydrogen-helium mixtures spanning density-temperature conditions typical of giant planet interiors, ~0.2-9 g/cc and 1000-80000 K for a typical…
In this study, we demonstrate that defected h--BN (1B-3N and 1N-3B defects) can be used as a suitable membrane for hydrogen purification and helium separation using density functional theory (DFT) calculations and molecular dynamics…
Identifying the atomic structure and properties of solid hydrogen under high pressures is a long-standing problem of high-pressure physics with far-reaching significance in planetary and materials science. Determining the…
This paper investigates the hierarchy of baryon physics assembly bias relations obtained from state-of-the-art hydrodynamic simulations with respect to the underlying cosmic web spanned by the dark matter field. Using the Bias Assignment…
Second order Moeller-Plesset perturbation theory (MP2) at the complete basis set (CBS) limit and diffusion quantum Monte Carlo (DMC) are used to examine several low energy isomers of the water hexamer. Both approaches predict the so-called…
Pressure is the cleanest way to tune heavy fermion systems to a quantum phase transition in order to study the rich physics and competing phases, and the comparison between ytterbium and cerium systems is particularly fruitful. We briefly…
The halo mass function (HMF) is fundamental for interpreting the number counts of galaxy clusters, serving as a pivotal theoretical tool in cosmology. With the advent of high-precision surveys such as LSST, eROSITA, DESI, and Euclid,…
The harsh ocean environment and complex operating condition require high dynamic positioning (DP) capability of offshore vessel. The design, development and performance evaluation of DP system are generally carried out by numerical…
We study and predict the interfacial tension, solubility parameters and Flory-Huggins parameters of binary mixtures as functions of pressure and temperature, using multiscale numerical simulation. A mesoscopic approach is proposed for…
Density-functional theory (DFT) has been widely used to study water and ice for at least 20 years. However, the reliability of different DFT exchange-correlation (xc) functionals for water remains a matter of considerable debate. This is…
In a recent study by Euclid collaboration, the halo mass function (HMF) has been fitted with accuracy better than $1\%$ for the $\Lambda$CDM model. Several parameters were introduced and fitted against N-body simulations, assuming the usual…
The properties of hot dense helium at megabar pressures were studied with two first-principles computer simulation techniques, path integral Monte Carlo and density functional molecular dynamics. The simulations predicted that the…
We report a detailed study, using state-of-the-art simulation and theoretical methods, of the depletion potential between a pair of big hard spheres immersed in a reservoir of much smaller hard spheres, the size disparity being measured by…
In this study, we present a sophisticated hybrid machine-learning framework that significantly improves the accuracy of predicting hydrogen storage capacities in metal hydrides. This is a critical challenge due to the scarcity of…
We introduce a systematic analysis of density functional approximation errors in solids by separating functional-driven from density-driven contributions using quantum Monte Carlo densities of silicon, sodium chloride, and copper as…
The hydrostatic equilibrium of multi-layer bodies lacks a satisfactory theoretical treatment despite its wide range of applicability. Here we show that by using the exact analytical potential of homogeneous ellipsoids we can obtain…
We perform a calibration of the mixing length parameter at the bottom boundary of the convection zone for helium-dominated atmospheres of white dwarfs. This calibration is based on a grid of 3D DB (pure-helium) and DBA (helium-dominated…
The yardstick of new first-principles approaches to key points on reaction paths at metal surfaces is chemical accuracy compared to reliable experiment. By this we mean that such values as the activation barrier are required to within 1…
Precise measurements of SM particles properties at the LHC allows to look for heavy New Physics in the context of an Effective Field Theory (EFT). These searches, however, often rely on kinematic regions where the validity of the EFT may be…