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We study water-hydrogen mixtures under planetary interior conditions using ab initio molecular dynamics simulations. We determine the thermodynamic properties of various water-hydrogen mixing ratios at temperatures of 2000 and 6000 K for…
We examine the influence of the main approximations employed in density-functional theory descriptions of the solid phase of molecular hydrogen near dissociation. We consider the importance of nuclear quantum effects on equilibrium…
We have developed a technique combining the accuracy of quantum Monte Carlo in describing the electron correlation with the efficiency of a Machine Learning Potential (MLP). We use kernel regression in combination with SOAP (Smooth Overlap…
The limited statistics of the available (anti)neutrino-hydrogen (H) interactions has been a longstanding impediment for high-energy neutrino physics. We discuss a practical way to achieve accurate (anti)neutrino-hydrogen measurements,…
First-principles calculation of the standard formation enthalpy, $\Delta H_f^\circ$ (298K), in such large scale as required by chemical space explorations, is amenable only with density functional approximations (DFAs) and some composite…
We here apply the recently developed initiator density matrix quantum Monte Carlo (i-DMQMC) to a wide range of chemical environments using atoms and molecules in vacuum. i-DMQMC samples the exact density matrix of a Hamiltonian at finite…
Recent laser-shock experiments on an H--He mixture containing 11~$\%$ helium (atomic fraction) have suggested the presence of an immiscibility region inside Jupiter. Reflectivity measurements were used as the primary diagnostic of H--He…
We apply diffusion quantum Monte Carlo (DMC) to a broad set of solids, benchmarking the method by comparing bulk structural properties (equilibrium volume and bulk modulus) to experiment and DFT based theories. The test set includes…
In anticipation of new observational results for Jupiter's axial moment of inertia and gravitational zonal harmonic coefficients from the forthcoming Juno orbiter, we present a number of preliminary Jupiter interior models. We combine…
Recently, machine learning Hamiltonian (MLH) models have gained traction as fast approximations of electronic structures such as orbitals and electron densities, while also enabling direct evaluation of energies and forces from their…
We investigate the binding of single and quadruple hydrogen molecules on a positively charged Ca ion. By comparing with benchmark quantum Monte Carlo (QMC) calculations we demonstrate wide variability in other more approximate electronic…
The equation of state of hydrogen, helium, and water effects interior structure models of giant planets significantly. We present a new equation of state data table, LM-REOS, generated by large scale quantum molecular dynamics simulations…
The Hellmann-Feynman (HF) theorem provides a way to compute forces directly from the electron density, enabling efficient force calculations for large systems through machine learning (ML) models for the electron density. The main issue…
Silica is an abundant component of the Earth whose crystalline polymorphs play key roles in its structure and dynamics. As the simplest silicates, understanding pure silica is a prerequisite to understanding the rocky part of the Earth, its…
Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…
We match the real Higgs triplet model (RHTM) onto HEFT under different parameter choices and power-counting schemes, thereby obtaining several representative HEFT formulations and clarifying their relations. We establish the primary HEFT…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…
We present results from ab initio simulations of liquid water-hydrogen mixtures in the range from 2 to 70 GPa and from 1000 to 6000 K, covering conditions in the interiors of ice giant planets and parts of the outer envelope of gas giant…
A series of new flow observables mixed harmonic multi-particle cumulants (MHC), which allow for the first time to quantify the correlations strength between different order of flow coefficients with various moments, was investigated using…
We have used diffusion Monte Carlo (DMC) simulations to calculate the energy barrier for H$_2$ dissociation on the Mg(0001) surface. The calculations employ pseudopotentials and systematically improvable B-spline basis sets to expand the…