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We have applied the many-body ab-initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure, and the energetics of the oxygen vacancy, zinc interstitial and hydrogen impurities in ZnO. We show that DMC is…

We study the accuracy of Kohn-Sham density functional theory (DFT) for warm- and hot-dense matter (WDM and HDM). Specifically, considering a wide range of systems, we perform accurate ab initio molecular dynamics simulations with…

We present a quantum Monte Carlo study of the hydrogen-benzene system where binding is very weak. We demonstrate that the binding is well described at both variational Monte Carlo (VMC) and diffusion Monte Carlo (DMC) levels by a Jastrow…

HR 8799 harbors arguably the first and best-studied directly-imaged planets. In this brief article, I describe how the HR 8799 planetary system is a benchmark system for studying the atmospheres, orbital properties, dynamical stability, and…

Protons and heavy-ion beams at unprecedented energies are brought into collisions in the CERN Large Hadron Collider for high-energy experiments. The LHC multi-stage collimation system is designed to provide protection against regular and…

Knowledge of the underlying mechanisms of multiphase flow dynamics in porous media is crucial for optimizing subsurface engineering applications like geological carbon sequestration. However, studying the micro-mechanisms of multiphase…

The ability of several density-functional theory (DFT) exchange-correlation functionals to describe hydrogen bonds in small water clusters (dimer to pentamer) in their global minimum energy structures is evaluated with reference to second…

We employ a set of Magneticum cosmological hydrodynamic simulations that span over $15$ different cosmologies, and extract masses and concentrations of all well-resolved haloes between $z=0-1$ for critical over-densities…

Field-level inference has emerged as a promising framework to fully harness the cosmological information encoded in next-generation galaxy surveys. It involves performing Bayesian inference to jointly estimate the cosmological parameters…

Studying chemistry and chemical composition is fundamental to go back to formation history of planetary systems. We propose here to have another look at five targets to better determine their composition and the chemical mechanisms that…

We study the $z=0$ properties of clusters (and large groups) of galaxies within the context of interacting and non-interacting quintessence cosmological models, using a series of adiabatic SPH simulations. Initially, we examine the average…

We investigate the energy loss characteristics of warm dense matter (WDM) and dense plasmas concentrating on the influence of electronic correlations. The basis for our analysis is a recently developed ab initio Quantum Monte-Carlo (QMC)…

Hot dense helium is studied with first-principles computer simulations. By combining path integral Monte Carlo and density functional molecular dynamics, a large temperature and density interval ranging from 1000 to 1000000 K and 0.4 to 5.4…

First-principles Markov Chain Monte Carlo sampling is used to investigate uncertainty quantification and uncertainty propagation in parameters describing hydrogen kinetics. Specifically, we sample the posterior distribution of thirty-one…

Jets are one of the most prominent physics signatures of high energy proton proton (p-p) collisions at the Large Hadron Collider (LHC). They are key physics objects for precision measurements and searches for new phenomena. This review…

High-throughput computational screening (HTCS) of gas adsorption in metal-organic frameworks (MOFs) typically relies on classical generic force fields such as the Universal Force Field (UFF), which are efficient but often fail to capture…

Fermionic path integral Monte Carlo simulations have been applied to study the equilibrium properties of the hydrogen and deuterium in the density and temperature range of 1.6 < rs < 14.0 and 5000K < T < 167000K. We use this technique to…

The data on a strongly-nonequilibrium superconducting phase transition in the multi-Josephson-junction loop (MJJL), which represents a close analog of one-dimensional Friedmann-Robertson-Walker cosmological model, are used to refine a…

At the J-PARC Muon Science Facility (MUSE), the MuSEUM collaboration is now performing new precision measurements of the ground state hyperfine structure (HFS) of both muonium and muonic helium atoms. High-precision measurements of the…

We provide a rigorous derivation of a class of double-hybrid approximations, combining Hartree-Fock exchange and second-order Moller-Plesset correlation with a semilocal exchange-correlation density functional. These double-hybrid…