Related papers: Benchmarking Hydrogen-Helium Mixtures with QMC: En…
We assess the partition function and ionization degree of magnetized hydrogen atoms at thermodynamic equilibrium for a wide range of field intensities, $B\approx 10^5$-$10^{12}$~G. Evaluations include fitting formulae for an arbitrary…
Equilibrium constants for Hydrogen and Helium isotopes as a function of density and temperature are measured in the framework of the study made by Qin et al. [Qin L et al 2012 Phys. Rev. Lett. 108 172701]. We review and comment on all…
In this review, I briefly summarize the present status of experimental and theoretical investigations of the properties of matter under conditions characteristic of planetary interiors, from terrestrial to jovian planets. I first focus on…
We perform an extensive study of numerical convergence for hot-Jupiter atmospheric flow solutions in simulations employing a setup commonly-used in extrasolar planet studies, a resting state thermally forced to a prescribed temperature…
The accuracy of the energy landscape of silicon systems obtained from various density functional methods, a tight binding scheme and force fields is studied. Quantum Monte Carlo results serve as quasi exact reference values. In addition to…
Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces.…
Understanding and accurately predicting hydrogen diffusion in materials is challenging due to the complex interactions between hydrogen defects and the crystal lattice. These interactions span large length and time scales, making them…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
Most torsional barriers are predicted to high accuracy (about 1kJ/mol) by standard semilocal functionals, but a small subset has been found to have much larger errors. We create a database of almost 300 carbon-carbon torsional barriers,…
The availability of accurate computational tools for modeling and simulation is vital to accelerate the discovery of materials capable of storing hydrogen (H2) under given parameters of pressure swing and temperature. Previously, we…
Density functional theory (DFT) has been used to estimate vacancy formation enthalpy (H_fv) for a few transition metals like nickel (Ni) and copper (Cu). It is shown that, for these metals, H_fv is underestimated considerably by DFT. The…
QM/MM hybrid methods employ accurate quantum (QM) models only in regions of interest (defects) and switch to computationally cheaper interatomic potential (MM) models to describe the crystalline bulk. We develop two QM/MM hybrid methods for…
Modeling complex systems that evolve toward equilibrium distributions is important in various physical applications, including molecular dynamics and robotic control. These systems often follow the stochastic gradient descent of an…
Many body trial wave functions are the key ingredient for accurate Quantum Monte Carlo estimates of total electronic energies in many electron systems. In the Coupled Electron-Ion Monte Carlo method, the accuracy of the trial function must…
HF-DFT, the practice of evaluating approximate density functionals on Hartree-Fock densities, has long been used in testing density functional approximations. Density-corrected DFT (DC-DFT) is a general theoretical framework for identifying…
We review key measurements performed by CMS in the context of its heavy ion physics program, using event samples collected in 2010-2018 with several collision systems and energies. These studies provide detailed macroscopic and microscopic…
Drawing on experimental data for baryon resonances, Hamiltonian effective field theory (HEFT) is used to predict the positions of the finite-volume energy levels to be observed in lattice QCD simulations of the lowest-lying $J^P=1/2^-$…
The parton-to-hadron fragmentation functions (FFs) obtained from the YaJEM and PYTHIA6 Monte Carlo event generators, are studied for jets produced in a strongly-interacting medium and in the QCD "vacuum" respectively. The medium…
Warm dense matter (WDM) is an active field of research, with applications ranging from astrophysics to inertial confinement fusion. Ionization degree and continuum lowering are important quantities to understand how materials behave under…
We examine the nanoscale behavior of an equilibrium three-phase contact line in the presence of long-ranged intermolecular forces by employing a statistical mechanics of fluids approach, namely density functional theory (DFT) together with…