Related papers: Towards a Predictive First-Principles Description …
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…
The hydration or binding free energy of a drug-like molecule is a key data for early stage drug discovery. Hundreds of thousands of evaluations are needed, which rules out the exhaustive use of atomistic simulations and free energy methods.…
Equilibrium properties of hydrogen-helium mixtures under conditions similar to the interior of giant gas planets are studied by means of first principle density functional molecular dynamics simulations. We investigate the molecular and…
We present results predicting experimentally measurable structural quantities from molecular dynamics studies of hydrogen. In doing this, we propose a paradigm shift for experimentalists -- that the predictions from such calculations should…
Supercooled water is expected to exhibit a liquid--liquid phase transition between low- and high-density liquid states, possibly terminating in a liquid--liquid critical point in the experimentally difficult no man's land. Because the…
A theoretical model for the effect of water hydrogen bonding on the thermodynamics of hydrophobic hydration is proposed as a combination of the classical density functional theory with the recently developed probabilistic approach to water…
A number of successful theoretical models of hardness have been developed recently. A thermodynamic model of hardness, which supposes the intrinsic character of correlation between hardness and thermodynamic properties of solids, allows one…
Constructing a self-consistent first-principles framework that accurately predicts the properties of electron transfer reactions through finite-temperature molecular dynamics simulations is a dream of theoretical electrochemists and…
The drag coefficient of a rigid spherical particle deviates from the Stokes law when it is put into a near-critical fluid mixture in the homogeneous phase with the critical composition. The deviation ($\Delta\gamma_{\rm d}$) is…
We present first-principles calculations of metallic atomic hydrogen in the 400-600 GPa pressure range in a tetragonal structure with space group $I4_1/amd$, which is predicted to be its first atomic phase. Our calculations show a band…
Owing to their small mass, hydrogen atoms exhibit strong quantum behavior even at room temperature. Including these effects in first principles calculations is challenging, because of the huge computational effort required by conventional…
The quantum electrodynamic correction to the energy of the hydrogen molecule has been evaluated without expansion in the electron-proton mass ratio. The obtained results significantly improve the accuracy of theoretical predictions reaching…
We perform the analysis of predictions of a classical density functional theory for associating fluids with different association strength concerned with wetting of solid surfaces. The four associating sites water-like models with…
It was shown that in the canonical ensemble the simple exactly soluble statistical model of nuclei decay into nucleons, which is a limiting case of the statistical multifragmentation model, predicts the nuclear first order phase transition…
Phase I of hydrogen has several peculiarities. Despite having a close-packed crystal structure, it is less dense than either the low temperature Phase II or the liquid phase. At high pressure, it transforms into either phase III or IV,…
Nuclear-structure effects often provide an irreducible theory error that prevents using precision atomic measurements to test fundamental theory. We apply newly developed effective field theory tools to Hydrogen atoms, and use them to show…
Density-functional theory is applied to compute the ground-state energies of quantum hard-sphere solids. The modified weighted-density approximation is used to map both the Bose and the Fermi solid onto a corresponding uniform Bose liquid,…
In this work we study in a formal way the density dependent hadron field theory at finite temperature for nuclear matter. The thermodynamical potential and related quantities, as energy density and pressure are derived in two different…
We report first principle results for nuclear structure and optical responses of high pressure liquid hydrogen along two isotherms in the region of molecular dissociation. We employ Density Functional Theory with the vdW-DF approximation…
Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces across chemically diverse compounds at reduced computational cost.…