arXiv subjects

S. X. Hu

Publications and source records attributed to S. X. Hu.

At least 19 recordsLinked to original sources

arXiv2026

First-principles simulation of shocked H-He mixture along the principal Hugoniot

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 demixing, with discontinuities in the optical reflectivity proposed as a signature of phase separation under conditions relevant to Jupiter's interior. Here, we investigate shock-compressed H--He using \textit{ab initio} molecular dynamics simulations with optical properties evaluated within the Kubo--Greenwood formalism. The equation of state and ionic configurations were obtained using the thermal Tr$^2$SCANL meta-GGA exchange--correlation (XC) functional, while optical properties were computed using the recently developed RS-KDT0 range-separated thermal hybrid XC, which provides state-of-the-art accuracy for band-gap predictions in the warm dense matter regime. The calculated reflectivity shows overall good agreement with experimental measurements; however, no discontinuity is observed at elevated temperatures. Moreover, the reflectivity predictions for the mixed system are consistent with the experimental measurements in the temperature range where the mixture is inferred to be demixed. These results suggest that reflectivity alone may not provide a unique or sensitive diagnostic of H-He demixing at low helium concentrations under these conditions.

cond-mat.other↗

arXiv2026

Quantum effects in plasmas

The year 2025 had been designated by UNESCO as the International Year of Quantum Science and Technology. 125 years ago Max Planck's discovery of radiation quanta started the quantum era and 100 years ago quantum mechanics was discovered by Schroedinger, Heisenberg, Bohr, Pauli, Dirac, Born, Fermi and many others. By now, quantum mechanics is the theoretical foundation of most fields of physics and chemistry, and it is the basis for modern nanotechnology. How about plasma physics? How important are quantum effects in plasmas? In what experiments quantum effects are observed and where do they govern the behavior of plasmas? How can these effects be treated theoretically and via computer simulations? Starting with a brief historical overview we discuss the broad parameter range that is characteristic for plasmas and outline where quantum effects are relevant. This is the case primarily for warm dense matter and inertial fusion plasmas. We provide an overview on the theoretical quantum methods that are available for these dense plasmas and how their respective advantages can be combined in order to achieve predictive capability. The key is a downfolding approach that is based on first principles simulations.

physics.plasm-ph↗

arXiv2026

Direct simulations of H-He mixtures at planetary interior conditions: demixing, insulator-metal transition and miscibility boundaries

Accurate knowledge of the electrical and thermal conductivities and structural properties of hydrogen-helium mixtures under thermodynamic conditions within and beyond the immiscibility range is very important to predict the thermal evolution and internal structure of gas giant planets like Jupiter and Saturn. Here, we propose a novel method to determine the immiscibility boundary accurately without the need for free energy calculations, while providing consistent insights into structural and transport properties of mixtures. We show with direct large-scale ab initio simulations that the insulator-metal transition (IMT) of the hydrogen subsystem is strongly affected by an admixture with a small fraction of helium and occurs at temperatures significantly higher than those of pure hydrogen. At pressures below 150 GPa, the IMT boundary is not related anymore to the H2 subsystem dissociation, the system remains insulating even after the full dissociation of H2 molecules and its transition to an H-He mixture. The offset of the IMT in the H-He mixture relative to the dissociation region in the hydrogen subsystem and the significant reduction of static electrical and thermal conductivity by a factor between two and a few thousand relative to pure hydrogen found in mixtures have consequences for Jupiter and Saturn's thermal evolution, internal structure, and dynamo action, affecting a large fraction of the interior of both planets.

astro-ph.EP↗

arXiv2026

Deriving Reliable Nucleation Rates from Metadynamics Simulations: Application to Yukawa Fluids

In order to solidify the usefulness of metadynamics in studying nucleation of crystals from supercooled liquids, we provide a specific procedure to calculate nucleation free energy barriers. After a pedagogical review of the important elements of classical nucleation theory and how metadynamics is used to find nucleation free energy barriers, we explain the benefits of local collective variables over more common global collective variables. We show how a metadynamics free energy barrier must be carefully postprocessed so that classical nucleation theory can be applied to calculate nucleation rates. We apply our procedure to a Yukawa plasma and show that a particular physically-motivated fit to metadynamics data reproduces low-temperature reference data, justifying the usefulness of metadynamics to predict nucleation rates and the nucleation critical temperature.

cond-mat.stat-mech↗

arXiv2025

Crystal nucleation rates in one-component Yukawa systems

Nucleation in the supercooled Yukawa system is relevant for addressing current challenges in understanding a range of crystallizing systems including white dwarf (WD) stars. We use both brute force and seeded molecular dynamics simulations to study homogeneous nucleation of crystals from supercooled Yukawa liquids. With our improved approach to seeded simulations, we obtain quantitative predictions of the crystal nucleation rate and cluster size distributions as a function of temperature and screening length. These quantitative results show trends towards fast nucleation with short-ranged potentials. They also indicate that for temperatures $T > 0.9T_m$, where $T_m$ is the melt temperature, classical homogeneous nucleation is too slow to initiate crystallization but transient clusters of around 100 particles should be common. We apply these general results to a typical WD model and obtain a delay of approximately 0.6 Gyr in the onset of crystallization that may be observable.

physics.plasm-ph↗

arXiv2024

Thermal Induced Structural Competitiveness and Metastability of Body-centered Cubic Iron under Non-Equilibrium Conditions

The structure and stability of iron near melting at multi-megabar pressures are of significant interest in high pressure physics and earth and planetary sciences. While the body-centered cubic (BCC) phase is generally recognized as unstable at lower temperatures, its stability relative to the hexagonal close-packed (HCP) phase at high temperatures (approximately 0.5 eV) in the Earth's inner core (IC) remains a topic of ongoing theoretical and experimental debate. Our ab initio calculations show a significant drop in energy, the emergence of a plateau and a local minimum in the potential energy surface, and stabilization of all phonon modes at elevated electron temperatures (>1-1.5 eV). These effects increase the competition among the BCC, HCP, and the face-centered cubic (FCC) phases and lead to the metastability of the BCC structure. Furthermore, the thermodynamic stability of BCC iron is enhanced by its substantial lattice vibration entropy. This thermally induced structural competitiveness and metastability under non-equilibrium conditions provide a clear theoretical framework for understanding iron phase relations and solidification processes, both experimentally and in the IC.

cond-mat.mtrl-sci↗

arXiv2024

First principles simulations of dense hydrogen

Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g. planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement fusion. There exists experimental data for the equation of state, conductivity, and Thomson scattering spectra. However, the analysis of the measurements at extreme pressures and temperatures typically involves additional model assumptions, which makes it difficult to assess the accuracy of the experimental data. rigorously. On the other hand, theory and modeling have produced extensive collections of data. They originate from a very large variety of models and simulations including path integral Monte Carlo (PIMC) simulations, density functional theory (DFT), chemical models, machine-learned models, and combinations thereof. At the same time, each of these methods has fundamental limitations (fermion sign problem in PIMC, approximate exchange-correlation functionals of DFT, inconsistent interaction energy contributions in chemical models, etc.), so for some parameter ranges accurate predictions are difficult. Recently, a number of breakthroughs in first principle PIMC and DFT simulations were achieved which are discussed in this review. Here we use these results to benchmark different simulation methods. We present an update of the hydrogen phase diagram at high pressures, the expected phase transitions, and thermodynamic properties including the equation of state and momentum distribution. Furthermore, we discuss available dynamic results for warm dense hydrogen, including the conductivity, dynamic structure factor, plasmon dispersion, imaginary-time structure, and density response functions. We conclude by outlining strategies to combine different simulations to achieve accurate theoretical predictions.

physics.comp-ph↗

arXiv2024

X-ray imaging and electron temperature evolution in laser-driven magnetic reconnection experiments at the National Ignition Facility

We present results from X-ray imaging of high-aspect-ratio magnetic reconnection experiments driven at the National Ignition Facility. Two parallel, self-magnetized, elongated laser-driven plumes are produced by tiling 40 laser beams. A magnetic reconnection layer is formed by the collision of the plumes. A gated X-ray framing pinhole camera with micro-channel plate (MCP) detector produces multiple images through various filters of the formation and evolution of both the plumes and current sheet. As the diagnostic integrates plasma self-emission along the line of sight, 2-dimensional electron temperature maps $\langle T_e \rangle_Y$ are constructed by taking the ratio of intensity of these images obtained with different filters. The plumes have a characteristic temperature $\langle T_e \rangle_Y = 240 \pm 20$ eV at 2 ns after the initial laser irradiation and exhibit a slow cooling up to 4 ns. The reconnection layer forms at 3 ns with a temperature $\langle T_e \rangle_Y = 280 \pm 50$ eV as the result of the collision of the plumes. The error bars of the plumes and current sheet temperatures separate at $4$ ns, showing the heating of the current sheet from colder inflows. Using a semi-analytical model, we find that the observed heating of the current sheet is consistent with being produced by electron-ion drag, rather than the conversion of magnetic to kinetic energy.

physics.plasm-ph↗

arXiv2024

Reproducibility of real-time time-dependent density functional theory calculations of electronic stopping power in warm dense matter

Real-time time-dependent density functional theory (TDDFT) is widely considered to be the most accurate available method for calculating electronic stopping powers from first principles, but there have been relatively few assessments of the consistency of its predictions across different implementations. This problem is particularly acute in the warm dense regime, where computational costs are high and experimental validation is rare and resource intensive. We report a comprehensive cross-verification of stopping power calculations in conditions relevant to inertial confinement fusion conducted using four different TDDFT implementations. We find excellent agreement among both the post-processed stopping powers and relevant time-resolved quantities for alpha particles in warm dense hydrogen. We also analyze sensitivities to a wide range of methodological details, including the exchange-correlation model, pseudopotentials, initial conditions, observable from which the stopping power is extracted, averaging procedures, projectile trajectory, and finite-size effects. We show that among these details, pseudopotentials, trajectory-dependence, and finite-size effects have the strongest influence, and we discuss different strategies for controlling the latter two considerations.

physics.comp-ph↗

arXiv2023

Multi-Messenger Measurements of the Static Structure of Shock-Compressed Liquid Silicon at 100 GPa

Ionic structure of high pressure, high temperature fluids is a challenging theoretical problem with applications to planetary interiors and fusion capsules. Here we report a multi-messenger platform using velocimetry and \textit{in situ} angularly and spectrally resolved X-ray scattering to measure the thermodynamic conditions and ion structure factor of materials at extreme pressures. We document the pressure, density, and temperature of shocked silicon near 100 GPa with uncertainties of 6%, 2%, and 20%, respectively. The measurements are sufficient to distinguish between and rule out some ion screening models.

hep-ex↗

arXiv2023

Toward an accurate equation of state and B1-B2 phase boundary for magnesium oxide to TPa pressures and eV temperatures

By applying auxiliary-field quantum Monte Carlo, we calculate the equation of state (EOS) and B1-B2 phase transition of magnesium oxide (MgO) up to 1 TPa. The results agree with available experimental data at low pressures and are used to benchmark the performance of various exchange-correlation functionals in density functional theory calculations. We determine PBEsol is an optimal choice for the exchange-correlation functional and perform extensive phonon and quantum molecular-dynamics calculations to obtain the thermal EOS. Our results provide a preliminary reference for the EOS and B1-B2 phase boundary of MgO from zero up to 10,500 K.

cond-mat.mtrl-sci↗

arXiv2021

Nature of the bonded-to-atomic transition in liquid silica to TPa pressures

First-principles calculations and analysis of the thermodynamic, structural, and electronic properties of liquid SiO$_2$ characterize the bonded-to-atomic transition at 0.1--1.6 TPa and 10$^4$--10$^5$ K (1--7 eV), the high-energy-density regime relevant to understanding planetary interiors. We find strong ionic bonds that become short-lived due to high kinetics during the transition, with sensitivity of the transition temperature to pressure, and our calculated Hugoniots agree with past experimental data. These results reconcile previous experimental and theoretical findings by clarifying the nature of the bond dissociation process in early Earth and "rocky" (oxide) constituents of large planets.

cond-mat.mtrl-sci↗

arXiv2021

A novel kinetic mechanism for the onset of fast magnetic reconnection and plasmoid instabilities in collisionless plasmas

Magnetic reconnection can explosively release magnetic energy when opposing magnetic fields merge and annihilate through a current sheet, driving plasma jets and accelerating non-thermal particle populations to high energy, in plasmas ranging from space and astrophysical to laboratory scales. Through laboratory experiments and spacecraft observations, significant experimental progress has been made in demonstrating how fast dissipation and reconnection occurs in narrow, kinetic-scale current sheets. However, a challenge has been to demonstrate what triggers reconnection and how it proceeds rapidly and efficiently as part of a global system much larger than these kinetic scales. Here we show experimentally the full development of a process where the current sheet forms and then breaks up into multiple current-carrying structures at the ion kinetic scale. The results are consistent with tearing of the current sheet, however modified by collisionless kinetic ion effects, which leads to a larger growth rate and number of plasmoids than observed in previous experiments or compared to predictions from standard tearing instability theory and previous non-linear kinetic reconnection simulations. This effect will increase the role of plasmoid instabilities in many natural reconnection systems and should be considered in triggering rapid reconnection in a broad range of natural plasmas with collisionless, compressible flows, including at the Earth's magnetosheath and magnetotail and at the heliopause, in accretion disks, and in turbulent high-Mach-number collisionless shocks.

physics.plasm-ph↗

arXiv2021

Mixed Stochastic-Deterministic Time-Dependent Density Functional Theory: Application to Stopping Power of Warm Dense Carbon

Warm dense matter (WMD) describes an intermediate phase, between condensed matter and classical plasmas, found in natural and man-made systems. In a laboratory setting, WDM needs to be created dynamically. It is typically laser or pulse-power generated and can be difficult to characterize experimentally. Measuring the energy loss of high energy ions, caused by a WDM target, is both a promising diagnostic and of fundamental importance to inertial confinement fusion research. However, electron coupling, degeneracy, and quantum effects limit the accuracy of easily calculable kinetic models for stopping power, while high temperatures make the traditional tools of condensed matter, e.g. Time-Dependent Density Functional Theory (TD-DFT), often intractable. We have developed a mixed stochastic-deterministic approach to TD-DFT which provides more efficient computation while maintaining the required precision for model discrimination. Recently, this approach showed significant improvement compared to models when compared to experimental energy loss measurements in WDM carbon. Here, we describe this approach and demonstrate its application to warm dense carbon stopping acr

physics.plasm-ph↗

arXiv2021

A feasibility study of using X-ray Thomson Scattering to diagnose the in-flight plasma conditions of DT cryogenic implosions

The design of inertial confinement fusion (ICF) ignition targets requires radiation-hydrodynamics simulations with accurate models of the fundamental material properties (i.e., equation of state, opacity, and conductivity). Validation of these models are required via experimentation. A feasibility study of using spatially-integrated, spectrally-resolved, X-ray Thomson scattering (XRTS) measurements to diagnose the temperature, density, and ionization of the compressed DT shell and hot spot of a laser direct-drive implosion at two-thirds convergence was conducted. Synthetic scattering spectra were generated using 1-D implosion simulations from the LILAC code that were post processed with the X-ray Scattering (XRS) model which is incorporated within SPECT3D. Analysis of two extreme adiabat capsule conditions showed that the plasma conditions for both compressed DT shells could be resolved.

physics.plasm-ph↗

arXiv2020

Elucidation of the subcritical character of the liquid--liquid transition in dense hydrogen

The liquid-liquid phase transition in high-pressure Hydrogen is a problem of longstanding and controversy. The recent Nature paper by Cheng et al. [vol. 585, p. 217] makes a set of strong claims to the effect that all the previous density functional theory molecular dynamics (MD-DFT) and quantum Monte Carlo calculations of that transition are incorrect because of finite size effects and, in the MD-DFT case, short run times. The basis of those claims is their use of large systems and long durations for classical MD driven by a machine-learnt potential (MLP) which they developed. The straightforward test of their claims is to do MD-DFT on systems as large or larger than Cheng et al. used and for significantly longer durations than in the previous MD-DFT simulations. We have done so and find that neither diagnosis of theirs (size effects, duration limits) is correct. Instead, we find that the MLP does not drive MD in fidelity with the underlying DFT electronic structure that it is supposed to replicate. The result is that the MLP-driven MD results are artifactual, not systematically connected to the theoretical underpinning on which the MLP was trained.

cond-mat.other↗

arXiv2020

Carbon-Doped Sulfur Hydrides as Room-Temperature Superconductors at 270 GPa

To understand the most-recent experiment on room-temperature superconductivity in carbonaceous sulfur hydride (CSH) systems under high pressure, we have performed extensive stoichiometry and structure searches of ternary CSH compounds using generic evolutionary algorithms. Judged from the formation enthalpy of different CSH compounds, our studies conclude that certain levels of carbon doping (~5%-6%) in sulfur hydride (H$_3$S) in its R3m and phases gives rise to the most-stable structure (second to the H$_3$S itself) among the various CSH systems found. The replacement of a small amount of sulfur atoms by carbon in compounds like C$_1$S$_{15}$H$_{48}$ and C$_1$S$_{17}$H$_{54}$ results in a stronger electron-phonon coupling and a higher averaged phonon frequency that increases with pressure, thereby leading to room-temperature superconductivity at ~270 GPa. The calculated superconducting transition temperature T$_c$ of C$_1$S$_{15}$H$_{48}$ and C$_1$S$_{17}$H$_{54}$ as a function of pressure shows reasonably good agreement with experimental measurements. Before transition to superconducting states at ~80 GPa, the CSH system is predicted to have a stoichiometry of C$_2$S$_2$H$_{10}$ with a stable structure of P1 symmetry, which is supported by the direct comparison of its Raman spectrum with experiment.

cond-mat.supr-con↗

arXiv2020

Review of the First Charged-Particle Transport Coefficient Comparison Workshop

We present the results of the first Charged-Particle Transport Coefficient Code Comparison Workshop, which was held in Albuquerque, NM October 4-6, 2016. In this first workshop, scientists from eight institutions and four countries gathered to compare calculations of transport coefficients including thermal and electrical conduction, electron-ion coupling, inter-ion diffusion, ion viscosity, and charged particle stopping powers. Here, we give general background on Coulomb coupling and computational expense, review where some transport coefficients appear in hydrodynamic equations, and present the submitted data. Large variations are found when either the relevant Coulomb coupling parameter is large or computational expense causes difficulties. Understanding the general accuracy and uncertainty associated with such transport coefficients is important for quantifying errors in hydrodynamic simulations of inertial confinement fusion and high-energy density experiments.

physics.plasm-ph↗