arXiv subjects

Burkhard Militzer

Publications and source records attributed to Burkhard Militzer.

At least 19 recordsLinked to original sources

arXiv2026

Roadmap for warm dense matter physics

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 energy density science, the warm dense matter physics community has recently taken a giant leap forward. This is due to spectacular developments in laser technology, diagnostic capabilities, and computer simulation techniques. Only in the last decade has it become possible to perform accurate enough simulations \& experiments to truly verify theoretical results as well as to reliably design experiments based on predictions. Consequently, this roadmap discusses recent developments and contemporary challenges that are faced by theoretical methods, and experimental techniques needed to create and diagnose warm dense matter. A large part of this roadmap is dedicated to specific warm dense matter systems and applications in astrophysics, inertial confinement fusion and novel material synthesis.

physics.plasm-ph↗

arXiv2025

Electride behavior at high pressure in silicon and other elements in solid and liquid phases

Electrides are materials in which some of the electrons are localized at the interstitial sites rather than around the atoms or along atomic bonds. Most elemental electrides are either alkali metals or alkaline-earth metals because of their low ionization potential. In this work, we report that elemental silicon becomes an electride at pressures exceeding 400 GPa. With {\it ab initio} molecular dynamics (MD) simulations, we study this behavior for silicon, sodium, potassium, and magnesium at high pressure and temperature. We performed simulations for liquids and ten crystal structures. Charge density and electron localization functions (ELF) are analyzed for representative configurations extracted from the MD trajectories. By analyzing a variety of electride structures, we suggest the following quantitative thresholds for the ELF and charge density in each interstitial site to classify high-pressure electrides: (1) the maximum ELF value should be greater than 0.7, (2) there should be at least 0.9 electrons near the ELF basin, and (3) the Laplacian charge density, $\nabla^2 ρ(\mathbf{r}_0)$, should be negative with magnitude greater than $10^{-3}\ e/\mathrm{bohr}^5$. Finally, we compute X-ray diffraction patterns to determine the degree to which they are affected by the electride formation. Overall, this framework could become a benchmark for future theoretical and experimental studies on electrides.

cond-mat.mtrl-sci↗

arXiv2025

Ab Initio Entropy Calculations of Water Predict the Interiors of Uranus and Neptune to be 15-30% Colder than Previous Models

Ab initio free energy calculations are employed to derive the entropy of liquid and superionic water over a wide range of conditions in the interiors of Uranus and Neptune. The resulting adiabats are much shallower in pressure-temperature space than those adopted for earlier models of Uranus and Neptune. Our models for their interiors are thus much colder, increasing the likelihood that diamond rain or the recently predicted phase separation of planetary ices has occurred in the mantles of ice giant planets. Based on our ab initio data, we construct interior models for Uranus and Neptune with the Concentric MacLaurin Spheroid method that match the existing gravity measurements. We compare fully convective models with models that include a convective boundary between liquid and superionic water. We also share a code to characterize giant planet atmospheres where para and ortho hydrogen as well as helium are present.

astro-ph.EP↗

arXiv2024

Ensemble Monte Carlo Calculations with Five Novel Moves

We introduce five novel types of Monte Carlo (MC) moves that brings the number of moves of ensemble MC calculations from three to eight. So far such calculations have relied on affine invariant stretch moves that were originally introduced by Christen (2007), 'walk' moves by Goodman and Weare (2010) and quadratic moves by Militzer (2023). Ensemble MC methods have been very popular because they harness information about the fitness landscape from a population of walkers rather than relying on expert knowledge. Here we modified the affine method and employed a simplex of points to set the stretch direction. We adopt the simplex concept to quadratic moves. We also generalize quadratic moves to arbitrary order. Finally, we introduce directed moves that employ the values of the probability density while all other types of moves rely solely on the location of the walkers. We apply all algorithms to the Rosenbrock density in 2 and 20 dimensions and to the ring potential in 12 and 24 dimensions. We evaluate their efficiency by comparing error bars, autocorrelation time, travel time, and the level of cohesion that measures whether any walkers were left behind. Our code is open source.

physics.comp-ph↗

arXiv2024

Experimental Pathways for Detecting Double Superionicity in Planetary Ices

The ice giant planets Uranus and Neptune are assumed to contain large amounts of planetary ices such as water, methane, and ammonia. The properties of mixtures of such ices at the extreme pressures and temperatures of planetary interiors are not yet well understood. Ab initio computer simulations predicted that a number of ices exhibit a hydrogen superionic state and a doubly superionic state [DOI: 10.1038/s41467-023-42958-0]. Since the latter state has not yet been generated with experiments, we outline here two possible pathways for reaching and detecting such a state with dynamic compression experiments. We suggest X-ray diffraction as the principal tool for detecting when the material becomes doubly superionic and the sublattice of one of the heavy nuclei melts. That would require a temperature of $\sim$3500 K and pressures greater than $\sim$200 GPa for H$_3$NO$_4$, which we use as an example material here. Such conditions can be reached with experiments that employ an initial shock that is followed by a ramp compression wave. Alternatively, one may use triple-shock compression because a single shock does not yield sufficiently high densities.

astro-ph.EP↗

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

Study of Jupiter's Interior: Comparison of 2, 3, 4, 5, and 6 Layer Models

With the goal of matching spacecraft measurements from Juno and Galileo missions, we construct ensembles of 2, 3, 4, 5, and 6 layer models for Jupiter's interior. All except our two layer models can match the planet's gravity field as measured by the Juno spacecraft. We find, however, that some model types are more plausible than others. In the best three layer models, for example, the transition from molecular to metallic hydrogen needs to be at ~500 GPa while theory and experiments place this transition at ~100 GPa. Four layer models with a single sharp boundary between core and mantle would be short-lived due to rapid convective core erosion. For this reason, we favor our five layer models that include a dilute core surrounded by a stably stratified core transition layer. Six layer models with a small compact core are also possible but with an upper limit of 3 Earth masses for such a compact core. All models assume a 1 bar temperature of 166.1 K, employ physical equations of state, and are constructed with the nonperturbative Concentric Maclaurin Spheroid (CMS) method. We analyze the convergence of this method and describe technical steps that are needed to make this technique so efficient that ensembles of models can be generated.

astro-ph.EP↗

arXiv2023

Strong resemblance between surface and deep zonal winds inside Jupiter revealed by high-degree gravity moments

Jupiter's atmosphere-interior is a coupled fluid dynamical system strongly influenced by the rapid background rotation. While the visible atmosphere features east-west zonal winds on the order of 100 m/s (Tollefson et al. 2017), zonal flows in the dynamo region are significantly slower, on the order of 1 cm/s or less, according to the latest magnetic secular variation analysis (Bloxham et al. 2022). The vertical profile of the zonal flows and the underlying mechanism remain elusive. The latest Juno radio tracking measurements afforded the derivation of Jupiter's gravity field to spherical harmonic degree 40. Here, we use the latest gravity solution to reconstruct Jupiter's deep zonal winds without a priori assumptions about their latitudinal profile. The pattern of our reconstructed deep zonal winds strongly resembles that of the surface wind within $\pm$ 35 degrees latitude from the equator, in particular the northern off-equatorial jet (NOEJ) and the southern off-equatorial jet (SOEJ) (Kulowski et al. 2021). The reconstruction features larger uncertainties in the southern hemisphere due to the north south asymmetric nature of Juno's trajectory. Amplitude of the reconstructed deep NOEJ matches that of the surface wind when the wind is truncated at a depth around 2500 km, and becomes twice that of the surface wind if the truncation depth is reduced to about 1500 km. Our analysis supports the physical picture in which prominent part of the surface zonal winds extends into Jupiter's interior significantly deeper than the water cloud layer.

astro-ph.EP↗

arXiv2023

Tidal Response and Shape of Hot Jupiters

We study the response of hot Jupiters to a static tidal perturbation using the Concentric MacLaurin Spheroid (CMS) method. For strongly irradiated planets, we first performed radiative transfer calculations to relate the planet's equilibrium temperature, T_eq, to its interior entropy. We then determined the gravity harmonics, shape, moment of inertia, and the static Love numbers for a range of two-layer interior models that assume a rocky core plus a homogeneous and isentropic envelope composed of hydrogen, helium, and heavier elements. We identify general trends and then study HAT-P-13b, the WASP planets 4b, 12b, 18b, 103b, and 121b, as well as Kepler-75b and CoRot-3b. We compute the Love numbers, k_nm, and transit radius correction, Delta R, which we compare with predictions in the literature. We find that the Love number, k_22, of tidally locked giant planets cannot exceed the value 0.6, and that the high T_eq consistent with strongly irradiated hot Jupiters tend %lead to further lower k_22. While most tidally locked planets are well described by a linear-regime response of k_22 = 3 J_2/q_0 (where q_0 is the rotation parameter of the gravitational potential), for extreme cases such as WASP-12b, WASP-103b and WASP-121b, nonlinear effects can account for over 10% of the predicted k_22. k_22 values larger than 0.6, as they have been reported for planets WASP-4b and HAT-P13B, cannot result from a static tidal response without extremely rapid rotation, and thus are inconsistent with their expected tidally-locked state.

astro-ph.EP↗

arXiv2023

Study of Jupiter's Interior with Quadratic Monte Carlo Simulations

We construct models for Jupiter's interior that match the gravity data obtained by the Juno and Galileo spacecrafts. To generate ensembles of models, we introduce a novel quadratic Monte Carlo technique that is more efficient in confining fitness landscapes than affine invariant method that relies on linear stretch moves. We compare how long it takes the ensembles of walkers in both methods to travel to the most relevant parameter region. Once there, we compare the autocorrelation time and error bars of the two methods. For a ring potential and the 2d Rosenbrock function, we find that our quadratic Monte Carlo technique is significantly more efficient. Furthermore we modified the walk moves by adding a scaling factor. We provide the source code and examples so that this method can be applied elsewhere. Here we employ our method to generate five-layer models for Jupiter's interior that include winds and a prominent dilute core, which allows us to match the planet's even and odd gravity harmonics. We compare predictions from the different model ensembles and analyze how much an increase of the temperature at 1 bar and ad hoc change to the equation of state affects the inferred amount of heavy elements in atmosphere and in the planet overall.

astro-ph.EP↗

arXiv2023

Relation of Gravity, Winds, and the Moment of Inertia of Jupiter and Saturn

We study the relationship of zonal gravity coefficients, J_2n, zonal winds, and axial moment of inertia (MoI) by constructing models for the interiors of giant planets. We employ the nonperturbative concentric Maclaurin spheroid (CMS) method to construct both physical (realistic equation of state and barotropes) and abstract (small number of constant-density spheroids) interior models. We find that accurate gravity measurements of Jupiter's and Saturn's J_2, J_4, and J_6 by Juno and Cassini spacecrafts do not uniquely determine the MoI of either planet but do constrain it to better than 1%. Zonal winds (or differential rotation, DR) then emerge as the leading source of uncertainty. For Saturn, they are predicted to decrease the MoI by 0.4% because they reach a depth of ~9000 km while on Jupiter, they appear to reach only ~3000 km. We thus predict DR to affect Jupiter's MoI by only 0.01%, too small by one order of magnitude to be detectable by the Juno spacecraft. We find winds primarily affect the MoI indirectly via the gravity harmonic J_6 while direct contributions are much smaller because the effects of pro- and retrograde winds cancel. DR contributes +6% and -0.8% to Saturn's and Jupiter's J_6 value, respectively. This changes the J_6 contribution that comes from the uniformly rotating bulk of the planet that correlates most strongly with the predicted MoI. With our physical models, we predict Jupiter's MoI to be 0.26393+-0.00001. For Saturn, we predict 0.2181+-0.0002, assuming a rotation period of 10:33:34 h that matches the observed polar radius.

astro-ph.EP↗

arXiv2022

Revelations on Jupiter's Formation, Evolution and Interior: Challenges from Juno Results

The Juno mission has revolutionized and challenged our understanding of Jupiter. As Juno transitioned to its extended mission, we review the major findings of Jupiter's internal structure relevant to understanding Jupiter's formation and evolution. Results from Juno's investigation of Jupiter's interior structure imply that the planet has compositional gradients and is accordingly non-adiabatic, with a complex internal structure. These new results imply that current models of Jupiter's formation and evolution require a revision. In this paper, we discuss potential formation and evolution paths that can lead to an internal structure model consistent with Juno data, and the constraints they provide. We note that standard core accretion formation models, including the heavy-element enrichment during planetary growth is consistent with an interior that is inhomogeneous with composition gradients in its deep interior. However, such formation models typically predict that this region, which could be interpreted as a primordial dilute core, is confined to about 10% of Jupiter's total mass. In contrast, structure models that fit Juno data imply that this region contains 30% of the mass or more. One way to explain the origin of this extended region is by invoking a relatively long (about 2 Myrs) formation phase where the growing planet accretes gas and planetesimals delaying the runaway gas accretion. Alternatively, Jupiter's fuzzy core could be a result of a giant impact or convection post-formation. These novel scenarios require somewhat special and specific conditions. Clarity on the plausibility of such conditions could come from future high-resolution observations of planet-forming regions around other stars, from the observed and modeled architectures of extrasolar systems with giant planets, and future Juno data obtained during its extended mission.

astro-ph.EP↗

arXiv2021

Model of Ramp Compression of Diamond from Ab Initio Simulations

Ramp compression experiments characterize high-pressure states of matter at temperatures well below those present in shock compression. However, because temperature is typically not directly measured during ramp compression, it is uncertain how much heating occurs under these shock-free conditions. Here, we performed a series of ab initio simulations on carbon in order to match the density-stress measurements of Smith et al. [Smith, et al., Nature 511, 330 (2014)]. We considered isotropically as well as uniaxially compressed solid carbon in the diamond and BC8 phases, with and without defects, as well as liquid carbon. Our idealized model ascribes heating during ramp compression to an initially uniaxially compressed cell transforming isochorically into an isotropically (hydrostatic equivalent) compressed state having lower internal energy, hence higher temperature so as to conserve energy. Multiple such heating events can occur during a single ramp experiment, leading to higher temperatures than with isentropic compression. Comparison with experiments shows that heating alone does not explain the equation of state measurements on diamond, instead implying that a significant uniaxial stress component remains present at high compression. The temperature predictions of our ramp compression model remain to be verified with future laboratory measurements.

cond-mat.mtrl-sci↗

arXiv2021

Path Integral Monte Carlo Simulations of liquid $^3$He without Fixed Nodes: Structural Properties and Collective Excitations

We present extensive new \emph{ab initio} path integral Monte Carlo (PIMC) simulations of normal liquid $^3$He without any nodal constraints. This allows us to study the effects of temperature on different structural properties like the static structure factor $S(\mathbf{q})$, the momentum distribution $n(\mathbf{q})$, and the static density response function $χ(\mathbf{q})$, and to unambiguously quantify the impact of Fermi statistics. In addition, the dynamic structure factor $S(\mathbf{q},ω)$ is rigorously reconstructed from imaginary-time PIMC data, and we find the familiar phonon-maxon-roton dispersion that is well known from $^4$He and has been reported previously for two-dimensional $^3$He films [Nature \textbf{483}, 576-579 (2012)]. The comparison of our new results for both $S(\mathbf{q})$ and $S(\mathbf{q},ω)$ to neutron scattering measurements reveals an excellent agreement between theory and experiment.

physics.comp-ph↗

arXiv2021

High Pressure Phase Diagram of Beryllium from \emph{Ab Initio} Free Energy Calculations

We use first principles molecular dynamics simulations coupled to the thermodynamic integration method to study the hcp-bcc transition and melting of beryllium up to a pressure of 1600~GPa. We derive the melting line by equating solid and liquid Gibbs free energies, and represent it by a Simon Glatzel fit $T_m= 1564~\text{K} (1 + P/(15.6032 ~\text{GPa}))^{0.383}$, which is in good agreement with previous two-phase simulations below 6000~K. We also derive the hcp-bcc solid-solid phase boundary and show the quasiharmonic approximation underestimates the stability of the hcp structure, predicting lower transition pressures between hcp and bcc phases. However, our results are consistent with the stability regime predicted by the phonon quasiparticle method. We also predict that hcp-bcc-liquid triple point is located at 164.7~GPa and 4314~K. In addition, we compute the shock Hugoniot curve, and show that it is in good agreement with experiments, intersecting our derived melting curve at $\sim$235~GPa at 4900~K. Finally, we show that an isentropic compression path that intersects the melting curve at both low and high temperature in the liquid regime, can reappear in the solid after a gap as large as 7000~K. Therefore, we predict that a large section of the melting curve could be sampled, in principle, by a ramp compression experiment, where solid and liquid Be would coexist as the sample is compressed.

cond-mat.mtrl-sci↗

arXiv2021

Momentum distribution of the Uniform Electron Gas at finite temperature: Effects of spin-polarization

We carry out extensive direct path integral Monte Carlo (PIMC) simulations of the uniform electron gas (UEG) at finite temperature for different values of the spin-polarization $ξ$. This allows us to unambiguously quantify the impact of spin-effects on the momentum distribution function $n(\mathbf{k})$ and related properties. We find that interesting physical effects like the interaction-induced increase in the occupation of the zero-momentum state $n(\mathbf{0})$ substantially depend on $ξ$. Our results further advance the current understanding of the UEG as a fundamental model system, and are of practical relevance for the description of transport properties of warm dense matter in an external magnetic field. All PIMC results are freely available online and can be used as a benchmark for the development of new methods and applications.

physics.comp-ph↗

arXiv2021

Probing the icy shell structure of ocean worlds with gravity-topography admittance

The structure of the icy shells of ocean worlds is important for understanding the stability of their underlying oceans as it controls the rate at which heat can be transported outward and radiated to space. Future spacecraft exploration of the ocean worlds (e.g., by NASA's Europa Clipper mission) will allow for higher-resolution measurements of gravity and shape than currently available. In this paper, we study the sensitivity of gravity-topography admittance to the structure of icy shells in preparation for future data analysis. An analytical viscous relaxation model is used to predict admittance spectra given different shell structures determined by the temperature-dependent viscosity of a tidally heated, conductive shell. We apply these methods to the ocean worlds of Europa and Enceladus. We find that admittance is sensitive to the mechanisms of topography support at different wavelengths and estimate the required gravity performance to resolve transitions between these mechanisms. We find that the Airy isostatic model is unable to accurately describe admittance universally across all wavelengths when the shell thickness is a significant fraction of body's radius. Our models suggest that measurements of admittance at low spherical harmonic degrees are more sensitive to thick shells with high tidal dissipation, and may complement ice-penetrating radar measurements in constraining shell thickness. Finally, we find that admittance may be used to constrain the tidal dissipation within the icy shell, which would be complementary to a more demanding measurement of the tidal phase lag.

astro-ph.EP↗

arXiv2021

Ab initio path integral Monte Carlo approach to the momentum distribution of the uniform electron gas at finite temperature without fixed nodes

We present extensive new \textit{ab intio} path integral Monte Carlo results for the momentum distribution function $n(\mathbf{k})$ of the uniform electron gas (UEG) in the warm dense matter (WDM) regime over a broad range of densities and temperatures. This allows us to study the nontrivial exchange--correlation induced increase of low-momentum states around the Fermi temperature, and to investigate its connection to the related lowering of the kinetic energy compared to the ideal Fermi gas. In addition, we investigate the impact of quantum statistics on both $n(\mathbf{k})$ and the off-diagonal density matrix in coordinate space, and find that it cannot be neglected even in the strongly coupled electron liquid regime. Our results were derived without any nodal constraints, and thus constitute a benchmark for other methods and approximations.

physics.comp-ph↗