Related papers: Principal deuterium Hugoniot via Quantum Monte Car…
In this work we calculate the thermodynamic properties of hydrogen-helium plasmas with different mass fractions of helium by the direct path integral Monte Carlo method. To avoid unphysical approximations we use the path integral…
We have performed quantum molecular dynamics simulations for dense helium to study the nonmetal-to-metal transition at high pressures. We present new results for the equation of state and the Hugoniot curve in the warm dense matter region.…
Quantum Monte Carlo (QMC) is a powerful method to calculate accurate energies and forces for molecular systems. In this work, we demonstrate how we can obtain accurate QMC forces for the fluxional ethanol molecule at room temperature by…
We survey the phase diagram of high-pressure molecular hydrogen with path integral molecular dynamics using a machine-learned interatomic potential trained with Quantum Monte Carlo forces and energies. Besides the HCP and C2/c-24 phases, we…
In this Ph.D. thesis, the primary goal is to present a recent investigation of the finite density thermodynamics of hot and dense quark-gluon plasma. As we are interested in a temperature regime, in which naive perturbation theory is known…
We present a new deep learning-based machine learning potential (MLP) for molecular dynamics simulations of solid carbon monoxide (CO), capable of accurately describing CO vibrations both in the fundamental state and in highly excited…
The observation of superconductivity in hydride-based materials under ultrahigh pressures (for example, H$_3$S and LaH$_{10}$) has fueled the interest in a more data-driven approach to discovering new high-pressure hydride superconductors.…
Universal machine learning interatomic potentials (uMLIPs) represent arguably the most successful application of machine learning to materials science, demonstrating remarkable performance across diverse applications. However, critical…
We investigate via quantum molecular-dynamics simulations the thermophysical properties of shocked liquid ammonia up to the pressure 1.3 TPa and temperature 120000 K. The principal Hugoniot is predicted from wide-range equation of state,…
This work is devoted to the thermodynamics of high-temperature dense hydrogen plasmas in the pressure region between $10^{-1}$ and $10^2$ Mbar. In particular we present for this region results of extensive calculations based on a recently…
A machine-learned spin-lattice interatomic potential (MSLP) for magnetic iron is developed and applied to mesoscopic scale defects. It is achieved by augmenting a spin-lattice Hamiltonian with a neural network term trained to descriptors…
We study the high-pressure melting behavior of titanium using laser-driven shock compression with in situ femtosecond x-ray diffraction and molecular-dynamics simulations based on a machine-learned interatomic potential. The MD simulations…
To accurately study chemical reactions in the condensed phase or within enzymes, both a quantum-mechanical description and sufficient configurational sampling is required to reach converged estimates. Here, quantum mechanics/molecular…
Uncertainty quantification (UQ) in Large Language Models (LLMs) is essential for their safe and reliable deployment, particularly in critical applications where incorrect outputs can have serious consequences. Current UQ methods typically…
We calculate the equation of state of dense deuterium with two ab initio simulations techniques, path integral Monte Carlo and density functional theory molecular dynamics, in the density range of 0.67 < rho < 1.60 g/cc. We derive the…
A Spectral Neighbor Analysis (SNAP) machine learning interatomic potential (MLIP) has been developed for simulations of carbon at extreme pressures (up to 5 TPa) and temperatures (up to 20,000 K). This was achieved using a large database of…
The design of efficient electrolysis devices for pure metal production requires accurate data on the properties of the melts used in the process. This work focuses on two key systems for calcium production: the molten Ca-Cu alloy and the…
Using quantum molecular dynamic simulations, we have studied the thermophysical properties of warm dense carbon monoxide under extreme conditions. The principal Hugoniot, which is derived from the equation of state, shows excellent…
We calculate the melting line of atomic hydrogen and deuterium up to 900 GPa with path-integral Monte Carlo using a machine-learned interatomic potential. We improve upon previous simulations of melting by treating the electrons with…
Recent experimental discovery of several families of kagome-lattice materials has boosted the interest in electronic correlations on kagome lattice. As an initial step to understand the observed complex phenomena, it is helpful to know the…