Related papers: First principles simulations of dense hydrogen
Accurate prediction of hypersonic flow fields over a compression ramp is critical for aerodynamic design but remains challenging due to the scarcity of experimental measurements such as velocity. This study systematically develops a data…
An extension of the relativistic density functional approach to the equation of state for strongly interacting matter is suggested which generalizes a recently developed modified excluded-volume mechanism to the case of temperature and…
We propose a novel approach to model amorphous materials using a first principles density functional method while simultaneously enforcing agreement with selected experimental data. We illustrate our method with applications to amorphous…
Understanding the electrical conductivity of warm dense hydrogen is critical for both fundamental physics and applications in planetary science and inertial confinement fusion. We demonstrate how to calculate the electrical conductivity…
Fundamental Measure Theory (FMT) is a successful and versatile approach for describing the properties of the hard-sphere fluid and hard-sphere mixtures within the framework of classical density functional theory (DFT). Lutsko [Phys. Rev. E…
We study the thermophysical properties of warm dense hydrogen using quantum molecular dynamics simulations. New results are presented for the pair distribution functions, the equation of state, the Hugoniot curve, and the reflectivity. We…
The insulator-metal transition in hydrogen is one of the most outstanding problems in condensed matter physics. The high-pressure metallic phase is now predicted to be liquid atomic from T=0 K to very high temperatures. We have conducted…
We present extensive molecular dynamics (MD) simulations investigating numerous candidate crystal structures for hydrogen in conditions around the present experimental frontier (400GPa). Spontaneous phase transitions in the simulations…
Piecewise Diffusion Markov Processes (PDifMPs) are valuable for modelling systems where continuous dynamics are interrupted by sudden shifts and/or changes in drift and diffusion. The first-passage time (FPT) in such models plays a central…
Hydrogen exhibits unusual behaviors at megabar pressures, with consequences for planetary science, condensed matter physics and materials science. Experiments at such extreme conditions are challenging, often resulting in hard-to-interpret…
This roadmap presents the state-of-the-art, current challenges and near future developments anticipated in the thriving field of warm dense matter physics. Originating from strongly coupled plasma physics, high pressure physics and high…
We study thermodynamic properties and the electrical conductivity of dense hydrogen and deuterium using three methods: classical reactive Monte Carlo (REMC), direct path integral Monte Carlo (PIMC) and a quantum dynamics method in the…
Warm dense matter is one of the most active frontiers in plasma physics due to its relevance for dense astrophysical objects as well as for novel laboratory experiments in which matter is being strongly compressed e.g. by high-power lasers.…
Oxides have many potentially desirable characteristics for thermoelectric applications, including low cost and stability at high temperatures, but thus far there are few known high $zT$ $n$-type oxide thermoelectrics. In this work, we use…
With the advent of new synthesis and large-scale production technologies, nanostructured gas-adsorbent materials (GAM) like carbon nanocomposites and metal-organic frameworks are becoming increasingly more influential in our everyday lives.…
Preferential diffusion plays a critical role in the evolution of lean premixed hydrogen flames, influencing flame surface corrugation and overall flame behavior. Simulating such flames with tabulated chemistry (TC) methods remains…
Warm dense matter (WDM) is an exotic state on the border between condensed matter and dense plasmas. Important occurrences of WDM include dense astrophysical objects, matter in the core of our Earth, as well as matter produced in strong…
A framework for simulating the real-time dynamics of composite particles in a simple model of dense matter that is amenable to quantum computers is developed. As a demonstration, we perform classical simulations of heavy-hadrons propagating…
We will discuss the key concepts in density functional theory (DFT), how it can be used to model experimental data, and consider how the synergy between DFT and experiment can give significant insights. The discussion will centre on the…
Due to advances in computer hardware and new algorithms, it is now possible to perform highly accurate many-body simulations of realistic materials with all their intrinsic complications. The success of these simulations leaves us with a…