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Toward first principles-based simulations of dense hydrogen

Journal Article · · Physics of Plasmas
DOI:https://doi.org/10.1063/5.0219405· OSTI ID:2567624
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  1. Christian-Albrechts-Universit zu Kiel (Germany)
  2. Helmholtz-Zentrum Dresden-Rossendorf (HZDR), Dresden (Germany)
  3. Ecole Polytechnique – Institut Polytechnique de Paris (France)
  4. Helmholtz-Zentrum Dresden-Rossendorf (HZDR), Dresden (Germany); Center for Advanced Systems Understanding (CASUS), Gorlitz (Germany); Technische Universitat Dresden (Germany)
  5. University of Illinois at Urbana-Champaign, IL (United States)
  6. Helmholtz-Zentrum Dresden-Rossendorf (HZDR), Dresden (Germany); Center for Advanced Systems Understanding (CASUS), Gorlitz (Germany)
  7. Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
  8. University of Oxford (United Kingdom)
  9. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  10. University of Grenoble Alpes (France)
  11. University of Rochester, NY (United States)
  12. Universität Rostock (Germany)
  13. University of California, Berkeley, CA (United States)
  14. University of L'Aquila (Italy)
+ Show Author Affiliations
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 principles PIMC as well as in 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 that are based on first principles.
Research Organization:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); University of Rochester, NY (United States)
Sponsoring Organization:
European Union's Horizon 2022; European Union's Just Transition Fund (JTF); U.S. National Science Foundation; USDOE; USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC)
Grant/Contract Number:
AC52-07NA27344; NA0003525; NA0004144; NA0004147; SC0020177
OSTI ID:
2567624
Alternate ID(s):
OSTI ID: 2504593
OSTI ID: 2586589
Report Number(s):
LLNL--JRNL-864762
Journal Information:
Physics of Plasmas, Journal Name: Physics of Plasmas Journal Issue: 11 Vol. 31; ISSN 1070-664X
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

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Ab initio path integral monte carlo simulation of the uniform electron gas in the high energy density regime journal May 2020
Dynamic structure factor in warm dense beryllium journal May 2012
Permutation blocking path integral Monte Carlo: a highly efficient approach to the simulation of strongly degenerate non-ideal fermions journal July 2015
Ion structure for x-ray Thomson scattering in dense fusion plasmas journal May 2008
Electron localization properties in high pressure hydrogen at the liquid-liquid phase transition by Coupled Electron-Ion Monte Carlo journal December 2018
High performance wave packet molecular dynamics with density functional exchange-correlation term for non-ideal plasma simulations journal February 2021
Dynamics of strongly correlated ions in a partially ionized quantum plasma journal April 2010
Localization constraints in Gaussian wave packet molecular dynamics of nonideal plasmas journal May 2009
Wave packet simulations for the insulator–metal transition in dense hydrogen journal May 2009
Monte Carlo simulations of the electron short-range quantum ordering in Coulomb systems and the ‘fermionic sign problem’ journal December 2021
First-principles simulation of light-ion microscopy of graphene journal September 2022
Time-dependent density-functional theory for periodic solids: assessment of excitonic exchange–correlation kernels journal April 2020
Impact of electronic correlations on high-pressure iron: insights from time-dependent density functional theory journal October 2023
Training models using forces computed by stochastic electronic structure methods journal March 2024
On Dense Matter journal December 1926
Self-consistent and detailed opacities from a non-equilibrium average-atom model journal July 2023
Analysing the dynamic structure of warm dense matter in the imaginary-time domain: theoretical models and simulations
  • Dornheim, Tobias; Vorberger, Jan; Moldabekov, Zhandos A.
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 381, Issue 2253 https://doi.org/10.1098/rsta.2022.0217
journal July 2023
Development of a new quantum trajectory molecular dynamics framework
  • Svensson, Pontus; Campbell, Thomas; Graziani, Frank
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 381, Issue 2253 https://doi.org/10.1098/rsta.2022.0325
journal July 2023
Disentangling the effects of non-adiabatic interactions upon ion self-diffusion within warm dense hydrogen
  • Angermeier, William A.; Scheiner, Brett S.; Shaffer, Nathaniel R.
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 381, Issue 2253 https://doi.org/10.1098/rsta.2023.0034
journal July 2023
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Electronic band gaps from quantum Monte Carlo methods journal February 2020
Direct observation of the momentum distribution and renormalization factor in lithium journal April 2020
Quantum Monte Carlo Compton profiles of solid and liquid lithium journal April 2020
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Dynamic properties of the warm dense electron gas based on a b   i n i t i o path integral Monte Carlo simulations journal September 2020
Quantum Monte Carlo determination of the principal Hugoniot of deuterium journal October 2020
First-principles method for x-ray Thomson scattering including both elastic and inelastic features in warm dense matter journal November 2020
Electronic energy gap closure and metal-insulator transition in dense liquid hydrogen journal November 2020
First-principles modeling of plasmons in aluminum under ambient and extreme conditions journal March 2021
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Ab initio path integral Monte Carlo approach to the momentum distribution of the uniform electron gas at finite temperature without fixed nodes journal May 2021
Accelerating finite-temperature Kohn-Sham density functional theory with deep neural networks journal July 2021
Improved first-principles equation-of-state table of deuterium for high-energy-density applications journal October 2021
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Dynamically screened ladder approximation: Simultaneous treatment of strong electronic correlations and dynamical screening out of equilibrium journal April 2022
Hybrid Kohn-Sham+Thomas-Fermi scheme for high-temperature density functional theory journal June 2022
Meta-GGA exchange-correlation free energy density functional to increase the accuracy of warm dense matter simulations journal February 2022
High-pressure hydrogen by machine learning and quantum Monte Carlo journal July 2022
Exchange-correlation effect in the charge response of a warm dense electron gas journal August 2022
Electrical conductivity of iron in Earth's core from microscopic Ohm's law journal March 2023
Shock-induced metallization of polystyrene along the principal Hugoniot investigated by advanced thermal density functionals journal April 2023
Extraction of the frequency moments of spectral densities from imaginary-time correlation function data journal April 2023
Neural network ansatz for periodic wave functions and the homogeneous electron gas journal June 2023
Ab initio calculations of superconducting transition temperatures: When going beyond RPA is essential journal August 2023
Quantum fluctuations approach to the nonequilibrium GW approximation: Density correlations and dynamic structure factor journal November 2023
Electron-phonon coupling in transition metals beyond Wang's approximation journal December 2023
Imposing correct jellium response is key to predict the density response by orbital-free DFT journal December 2023
Electronic excitation spectra of molecular hydrogen in phase I from quantum Monte Carlo and many-body perturbation methods journal June 2024
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Sign problem in the numerical simulation of many-electron systems journal May 1990
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Ab initiomolecular dynamics for liquid metals journal January 1993
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Static dielectric response of the electron gas journal November 1994
Projector augmented-wave method journal December 1994
Finite-size effects and Coulomb interactions in quantum Monte Carlo calculations for homogeneous systems with periodic boundary conditions journal January 1996
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Effective electron-electron interactions and the theory of superconductivity journal June 1997
Green's function description of momentum-orientation relaxationof photoexcited electron plasmas in semiconductors journal February 1997
Molecular-dynamics modeling of shock-compressed liquid hydrogen journal May 1997
Molecular-dynamics modeling of the Hugoniot of shocked liquid deuterium journal September 1997
Linear-mixing model for shock-compressed liquid deuterium journal July 1998
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Short-range correlation in the uniform electron gas: Extended Overhauser model journal September 2001
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Density-functional calculations of the liquid deuterium Hugoniot, reshock, and reverberation timing journal August 2003
Ab initio simulations of dense liquid deuterium: Comparison with gas-gun shock-wave experiments journal January 2004
Possibility of a superfluid phase in a Bose condensed excitonic state journal March 2004
Principal Hugoniot, reverberating wave, and mechanical reshock measurements of liquid deuterium to 400 GPa using plate impact techniques journal April 2004
Real-space grid implementation of the projector augmented wave method journal January 2005
Shock compression of liquid deuterium up to 109 GPa journal March 2005
Improved long-range reactive bond-order potential for carbon. I. Construction journal December 2005
Linear optical properties in the projector-augmented wave methodology journal January 2006
Hydrogen-helium mixtures in the interiors of giant planets journal January 2007
Thermophysical properties of warm dense hydrogen using quantum molecular dynamics simulations journal May 2008
Finite-size errors in continuum quantum Monte Carlo calculations journal September 2008
Laser-driven single shock compression of fluid deuterium from 45 to 220 GPa journal January 2009
Path integral Monte Carlo and density functional molecular dynamics simulations of hot, dense helium journal April 2009
Ab initio low-energy dynamics of superfluid and solid H 4 e journal November 2010
First-order liquid-liquid phase transition in dense hydrogen journal November 2010
T > 0 ensemble-state density functional theory via Legendre transform journal November 2010
Laser-shock compression and Hugoniot measurements of liquid hydrogen to 55 GPa journal February 2011
Multiphase equation of state of hydrogen from ab initio calculations in the range 0.2 to 5 g/cc up to 10 eV journal March 2011
Electronic transport coefficients from ab initio simulations and application to dense liquid hydrogen journal June 2011
High-temperature superconductivity in atomic metallic hydrogen journal October 2011
First-principles equation-of-state table of deuterium for inertial confinement fusion applications journal December 2011
Real-space Green's function calculations of Compton profiles journal March 2012
Density functional theory study of phase IV of solid hydrogen journal June 2012
Generalized-gradient-approximation noninteracting free-energy functionals for orbital-free density functional calculations journal September 2012
Momentum distribution and Compton profile by the ab initio GW approximation journal November 2012
Proton tunneling in phase IV of hydrogen and deuterium journal December 2012
Short-distance properties of Coulomb systems journal June 2013
Exchange-correlation energy for the three-dimensional homogeneous electron gas at arbitrary temperature journal August 2013
Uniform electron gas at finite temperatures journal September 2013
Nonempirical generalized gradient approximation free-energy functional for orbital-free simulations journal October 2013
Nonlocal orbital-free noninteracting free-energy functional for warm dense matter journal November 2013
Density-matrix quantum Monte Carlo method journal June 2014
Hubbard nanoclusters far from equilibrium journal September 2014
Gradient corrections to the exchange-correlation free energy journal October 2014
First-principles simulations and shock Hugoniot calculations of warm dense neon journal January 2015
Iterative backflow renormalization procedure for many-body ground-state wave functions of strongly interacting normal Fermi liquids journal March 2015
Dynamics of strongly correlated fermions: Ab initio results for two and three dimensions journal January 2016
First-principles equation of state calculations of warm dense nitrogen journal February 2016
Ab initio quantum Monte Carlo simulations of the uniform electron gas without fixed nodes journal February 2016
Dynamic structure factor of liquid He 4 across the normal-superfluid transition journal March 2016
Evidence of a first-order phase transition to metallic hydrogen journal April 2016
Ab initio quantum Monte Carlo simulations of the uniform electron gas without fixed nodes: The unpolarized case journal May 2016
Theory of finite size effects for electronic quantum Monte Carlo calculations of liquids and solids journal July 2016
First-principles prediction of the softening of the silicon shock Hugoniot curve journal September 2016
Emergence of an excitonic collective mode in the dilute electron gas journal December 2016
Stopping dynamics of ions passing through correlated honeycomb clusters journal December 2016
Comparison between methods of analytical continuation for bosonic functions journal December 2016
Numerical analytic continuation: Answers to well-posed questions journal January 2017
Nonequilibrium dynamics in the one-dimensional Fermi-Hubbard model: Comparison of the nonequilibrium Green-functions approach and the density matrix renormalization group method journal April 2017
Optical properties of highly compressed polystyrene: An ab initio study journal October 2017
Stochastic density functional theory at finite temperatures journal March 2018
Striking isotope effect on the metallization phase lines of liquid hydrogen and deuterium journal September 2018
Dynamic structure factor of superfluid He 4 from quantum Monte Carlo: Maximum entropy revisited journal October 2018
Correlation energies of the high-density spin-polarized electron gas to meV accuracy journal October 2018
Evaluation of exchange-correlation functionals with multiple-shock conductivity measurements in hydrogen and deuterium at the molecular-to-atomic transition journal November 2018
Orbital-dependent backflow wave functions for real-space quantum Monte Carlo journal February 2019
Exchange-correlation thermal effects in shocked deuterium: Softening the principal Hugoniot and thermophysical properties journal June 2019
Ab initio path integral Monte Carlo approach to the static and dynamic density response of the uniform electron gas journal June 2019
Color path-integral Monte-Carlo simulations of quark-gluon plasma: Thermodynamic and transport properties journal March 2013
Fermion sign problem in path integral Monte Carlo simulations: Quantum dots, ultracold atoms, and warm dense matter journal August 2019
Ion energy-loss characteristics and friction in a free-electron gas at warm dense matter and nonideal dense plasma conditions journal May 2020
Finite-size effects in the reconstruction of dynamic properties from ab initio path integral Monte Carlo simulations journal December 2020
First-principles equation of state database for warm dense matter computation journal January 2021
Momentum distribution function and short-range correlations of the warm dense electron gas: Ab initio quantum Monte Carlo results journal May 2021
Molecular dynamics investigation of the stopping power of warm dense hydrogen for electrons journal June 2021
Local field correction to ionization potential depression of ions in warm or hot dense matter journal August 2021
Virial expansion of the electrical conductivity of hydrogen plasmas journal October 2021
Equilibrium properties of warm dense deuterium calculated by the wave packet molecular dynamics and density functional theory method journal October 2021
Momentum distribution of the uniform electron gas at finite temperature: Effects of spin polarization journal November 2021
Dense plasma opacity via the multiple-scattering method journal January 2022
Electronic transport coefficients from density functional theory across the plasma plane journal June 2022
Ab initio path integral Monte Carlo simulations of hydrogen snapshots at warm dense matter conditions journal January 2023
Properties of carbon up to 10 million kelvin from Kohn-Sham density functional theory molecular dynamics journal January 2023
Thermodynamics of fermions at any temperature based on parametrized partition function journal May 2023
X-ray Thomson scattering spectra from density functional theory molecular dynamics simulations based on a modified Chihara formula journal June 2023
Equation of state of partially ionized hydrogen and deuterium plasma revisited journal November 2023
Observations and properties of the first laboratory fusion experiment to exceed a target gain of unity journal February 2024
Thermodynamic and transport properties of dense hydrogen plasmas journal November 1995
Energy spectrum of hydrogen atoms in dense plasmas journal November 1995
Kadanoff-Baym equations with initial correlations journal February 1999
Simulations of fluid hydrogen: Comparison of a dissociation model with tight-binding molecular dynamics journal August 1999
Quantum kinetic theory of plasmas in strong laser fields journal October 1999
Beam-plasma coupling effects on the stopping power of dense plasmas journal July 1999
Variational density matrix method for warm, condensed matter: Application to dense hydrogen journal April 2000
Stopping power of ions in a magnetized two-temperature plasma journal June 2000
Long-wavelength limit of the dynamical local-field factor and dynamical conductivity of a two-component plasma journal October 2000
Path integral Monte Carlo simulation of the low-density hydrogen plasma journal May 2001
Dynamical properties and plasmon dispersion of a weakly degenerate correlated one-component plasma journal June 2001
Twist-averaged boundary conditions in continuum quantum Monte Carlo algorithms journal June 2001
Harmonics generation in electron-ion collisions in a short laser pulse journal July 2001
Dynamic structure factor for a two-component model plasma journal October 2001
Stopping power of nonideal, partially ionized plasmas journal February 2002
Dense plasma temperature equilibration in the binary collision approximation journal March 2002
Theoretical model of x-ray scattering as a dense matter probe journal February 2003
Backflow correlations for the electron gas and metallic hydrogen journal October 2003
Temperature-dependent quantum pair potentials and their application to dense partially ionized hydrogen plasmas journal October 2004
Monte Carlo results for the hydrogen Hugoniot journal November 2004
Worm algorithm and diagrammatic Monte Carlo: A new approach to continuous-space path integral Monte Carlo simulations journal September 2006
Wave packet simulation of dense hydrogen journal September 2007
Molecular dynamics simulations of temperature equilibration in dense hydrogen journal August 2008
Ion structure in warm dense matter: Benchmarking solutions of hypernetted-chain equations by first-principle simulations journal January 2009
Influence of local-field corrections on Thomson scattering in collision-dominated two-component plasmas journal February 2010
Screening of ionic cores in partially ionized plasmas within linear response journal June 2010
Variational-average-atom-in-quantum-plasmas (VAAQP) code and virial theorem: Equation-of-state and shock-Hugoniot calculations for warm dense Al, Fe, Cu, and Pb journal February 2011
Fully variational average atom model with ion-ion correlations journal February 2012
Electron-ion and ion-ion potentials for modeling warm dense matter: Applications to laser-heated or shock-compressed Al and Si journal September 2012
Thomson scattering in the average-atom approximation journal September 2012
Attractive forces between ions in quantum plasmas: Failure of linearized quantum hydrodynamics journal March 2013
Reply to “Comment on ‘Attractive forces between ions in quantum plasmas: Failure of linearized quantum hydrodynamics’ ” journal March 2013
Wave packet spreading and localization in electron-nuclear scattering journal June 2013
Partial ionization in dense plasmas: Comparisons among average-atom density functional models journal June 2013
Predictions of x-ray scattering spectra for warm dense matter journal February 2014
First-principles opacity table of warm dense deuterium for inertial-confinement-fusion applications journal September 2014
High-order path-integral Monte Carlo methods for solving quantum dot problems journal March 2015
Ab initio approach to model x-ray diffraction in warm dense matter journal March 2015
Conductivity of warm dense matter including electron-electron collisions journal April 2015
Importance of finite-temperature exchange correlation for warm dense matter calculations journal June 2016
Density-functional calculations of transport properties in the nondegenerate limit and the role of electron-electron scattering journal March 2017
Sparse modeling approach to analytical continuation of imaginary-time quantum Monte Carlo data journal June 2017
First-principles equation of state and shock compression predictions of warm dense hydrocarbons journal July 2017
Permutation-blocking path-integral Monte Carlo approach to the static density response of the warm dense electron gas journal August 2017
Density effects on electronic configurations in dense plasmas journal February 2018
Path integral Monte Carlo simulations of warm dense aluminum journal June 2018
Theoretical and experimental investigation of the equation of state of boron plasmas journal August 2018
Melting of Trapped Few-Particle Systems journal March 2008
Stable Liquid Hydrogen at High Pressure by a Novel Ab Initio Molecular-Dynamics Calculation journal March 2008
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces journal April 2008
Adiabatic Approximation in Nonperturbative Time-Dependent Density-Functional Theory journal April 2008
Molecular-Dynamics Simulations of Electron-Ion Temperature Relaxation in a Classical Coulomb Plasma journal September 2008
Ab Initio Determination of Thermal Conductivity of Dense Hydrogen Plasmas journal February 2009
Demixing of Hydrogen and Helium at Megabar Pressures journal March 2009
Hexatic and Mesoscopic Phases in a 2D Quantum Coulomb System journal July 2009
Shock Compression of Quartz to 1.6 TPa: Redefining a Pressure Standard journal November 2009
Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons journal April 2010
Strong Coupling and Degeneracy Effects in Inertial Confinement Fusion Implosions journal June 2010
Momentum Distribution and Renormalization Factor in Sodium and the Electron Gas journal August 2010
Momentum Distribution of the Homogeneous Electron Gas journal September 2011
All-Electron Path Integral Monte Carlo Simulations of Warm Dense Matter: Application to Water and Carbon Plasmas journal March 2012
Path-Integral Monte Carlo Simulation of the Warm Dense Homogeneous Electron Gas journal April 2013
Many-Body Quantum Chemistry for the Electron Gas: Convergent Perturbative Theories journal May 2013
Self-Averaging Stochastic Kohn-Sham Density-Functional Theory journal September 2013
Accurate Homogeneous Electron Gas Exchange-Correlation Free Energy for Local Spin-Density Calculations journal February 2014
Resolving Ultrafast Heating of Dense Cryogenic Hydrogen journal March 2014
Equation of State Measurements of Warm Dense Carbon Using Laser-Driven Shock and Release Technique journal April 2014
Molecular to Atomic Phase Transition in Hydrogen under High Pressure journal March 2015
Distinct Metallization and Atomization Transitions in Dense Liquid Hydrogen journal March 2015
Strongly Constrained and Appropriately Normed Semilocal Density Functional journal July 2015
Molecular-Atomic Transition along the Deuterium Hugoniot Curve with Coupled Electron-Ion Monte Carlo Simulations journal July 2015
Free-Electron X-Ray Laser Measurements of Collisional-Damped Plasmons in Isochorically Heated Warm Dense Matter journal September 2015
Ab Initio Thermodynamic Results for the Degenerate Electron Gas at Finite Temperature journal September 2015
Development of Path Integral Monte Carlo Simulations with Localized Nodal Surfaces for Second-Row Elements journal October 2015
X-ray Thomson Scattering in Warm Dense Matter without the Chihara Decomposition journal March 2016
Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem journal June 2016
Optical Properties of Fluid Hydrogen at the Transition to a Conducting State journal June 2016
Accurate Exchange-Correlation Energies for the Warm Dense Electron Gas journal September 2016
Ab Initio Quantum Monte Carlo Simulation of the Warm Dense Electron Gas in the Thermodynamic Limit journal October 2016
Accelerating ab initio Molecular Dynamics and Probing the Weak Dispersive Forces in Dense Liquid Hydrogen journal January 2017
Warm Dense Matter Demonstrating Non-Drude Conductivity from Observations of Nonlinear Plasmon Damping journal May 2017
Continuum Lowering and Fermi-Surface Rising in Strongly Coupled and Degenerate Plasmas journal August 2017
Melting and High P − T Transitions of Hydrogen up to 300 GPa journal August 2017
Ab initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions journal September 2017
Finite Temperature Green’s Function Approach for Excited State and Thermodynamic Properties of Cool to Warm Dense Matter journal October 2017
Phase Diagram of Hydrogen and a Hydrogen-Helium Mixture at Planetary Conditions by Quantum Monte Carlo Simulations journal January 2018
Nonempirical Semilocal Free-Energy Density Functional for Matter under Extreme Conditions journal February 2018
Ab Initio Calculation of the Miscibility Diagram for Hydrogen-Helium Mixtures journal March 2018
First-Principles Estimation of Electronic Temperature from X-Ray Thomson Scattering Spectrum of Isochorically Heated Warm Dense Matter journal May 2018
Structure and Metallicity of Phase V of Hydrogen journal June 2018
Ab Initio Studies on the Stopping Power of Warm Dense Matter with Time-Dependent Orbital-Free Density Functional Theory journal October 2018
Ab initio Path Integral Monte Carlo Results for the Dynamic Structure Factor of Correlated Electrons: From the Electron Liquid to Warm Dense Matter journal December 2018
Extremely Low Electron-ion Temperature Relaxation Rates in Warm Dense Hydrogen: Interplay between Quantum Electrons and Coupled Ions journal January 2019
First-Principles Determination of Electron-Ion Couplings in the Warm Dense Matter Regime journal May 2019
Phase Transitions of Hybrid Perovskites Simulated by Machine-Learning Force Fields Trained on the Fly with Bayesian Inference journal June 2019
Shock Compression of Liquid Deuterium up to 1 TPa journal June 2019
Achieving the Scaling Limit for Nonequilibrium Green Functions Simulations journal February 2020
Energy Gap Closure of Crystalline Molecular Hydrogen with Pressure journal March 2020
Itinerant-Electron Magnetism: The Importance of Many-Body Correlations journal May 2020
Fast and Universal Kohn-Sham Density Functional Theory Algorithm for Warm Dense Matter to Hot Dense Plasma journal July 2020
Nonlinear Electronic Density Response in Warm Dense Matter journal August 2020
Effective Static Approximation: A Fast and Reliable Tool for Warm-Dense Matter Theory journal December 2020
Isotope Quantum Effects in the Metallization Transition in Liquid Hydrogen journal June 2021
Prediction of a Supersolid Phase in High-Pressure Deuterium journal January 2022
Compression of D2 to 460 GPa and Isotopic Effects in the Path to Metal Hydrogen journal July 2022
Static Electronic Density Response of Warm Dense Hydrogen: Ab Initio Path Integral Monte Carlo Simulations journal August 2022
Lawson Criterion for Ignition Exceeded in an Inertial Fusion Experiment journal August 2022
Ion-Induced Surface Charge Dynamics in Freestanding Monolayers of Graphene and MoS2 Probed by the Emission of Electrons journal August 2022
Dynamic Response of an Electron Gas: Towards the Exact Exchange-Correlation Kernel journal December 2022
Discovering Quantum Phase Transitions with Fermionic Neural Networks journal January 2023
Stable Solid Molecular Hydrogen above 900 K from a Machine-Learned Potential Trained with Diffusion Quantum Monte Carlo journal February 2023
Specific Heat of Electron Plasma Waves journal May 2023
Deep Variational Free Energy Approach to Dense Hydrogen journal September 2023
Static Self-Energy and Effective Mass of the Homogeneous Electron Gas from Quantum Monte Carlo Calculations journal November 2023
Achievement of Target Gain Larger than Unity in an Inertial Fusion Experiment journal February 2024
Energy Principles of Scientific Breakeven in an Inertial Fusion Experiment journal February 2024
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Self-Consistent Structure of Metallic Hydrogen journal February 1977
Ground State of the Electron Gas by a Stochastic Method journal August 1980
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Local density-functional theory of frequency-dependent linear response journal December 1985
Phase Transition in Solid Molecular Hydrogen at Ultrahigh Pressures journal August 1988
Fluid hydrogen at high density: The plasma phase transition journal May 1989
Electronic energy gap of molecular hydrogen from electrical conductivity measurements at high shock pressures journal May 1992
Ultrafast dephasing through acoustic plasmon undamping in nonequilibrium electron-hole plasmas journal July 1992
Equation of State of the Hydrogen Plasma by Path Integral Monte Carlo Simulation journal October 1994
Molecular Dissociation in Hot, Dense Hydrogen journal February 1996
Metallization of Fluid Molecular Hydrogen at 140 GPa (1.4 Mbar) journal March 1996
Generalized Gradient Approximation Made Simple journal October 1996
High Temperature Superconductivity in Metallic Hydrogen: Electron-Electron Enhancements journal January 1997
Absolute Equation of State Measurements on Shocked Liquid Deuterium up to 200 GPa (2 Mbar) journal January 1997
Reptation Quantum Monte Carlo: A Method for Unbiased Ground-State Averages and Imaginary-Time Correlations journal June 1999
Real-Time Kadanoff-Baym Approach to Plasma Oscillations in a Correlated Electron Gas journal February 2000
Path Integral Monte Carlo Calculation of the Deuterium Hugoniot journal August 2000
Equation of State Measurements in Liquid Deuterium to 70 GPa journal November 2001
Calculation of a Deuterium Double Shock Hugoniot from Ab Initio Simulations journal December 2001
Dynamical Structure Factor of the Homogeneous Electron Liquid: Its Accurate Shape and the Interpretation of Experiments on Aluminum journal November 2002
Lowering of the Kinetic Energy in Interacting Quantum Systems journal December 2002
Coupled Electron-Ion Monte Carlo Calculations of Dense Metallic Hydrogen journal September 2004
Computational Complexity and Fundamental Limitations to Fermionic Quantum Monte Carlo Simulations journal May 2005
Crystallization in Two-Component Coulomb Systems journal December 2005
Worm Algorithm for Continuous-Space Path Integral Monte Carlo Simulations journal February 2006
Finite-Size Error in Many-Body Simulations with Long-Range Interactions journal August 2006
First Principles Calculations of Shock Compressed Fluid Helium journal October 2006
Quantum Monte Carlo Simulation of the High-Pressure Molecular-Atomic Crossover in Fluid Hydrogen journal December 2006
Observations of Plasmons in Warm Dense Matter journal February 2007
Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces journal April 2007
Phase Transition in a Strongly Nonideal Deuterium Plasma Generated by Quasi-Isentropical Compression at Megabar Pressures journal October 2007
Excited Electron Dynamics Modeling of Warm Dense Matter journal November 2007
Deep dive into machine learning density functional theory for materials science and chemistry journal April 2022
Carbon ionization at gigabar pressures: An ab initio perspective on astrophysical high-density plasmas journal June 2020
Fully consistent density functional theory determination of the insulator-metal transition boundary in warm dense hydrogen journal September 2020
Reconciling ionization energies and band gaps of warm dense matter derived with ab initio simulations and average atom models journal April 2021
Density response of the warm dense electron gas beyond linear response theory: Excitation of harmonics journal September 2021
First-principles derivation and properties of density-functional average-atom models journal April 2022
Spin-resolved density response of the warm dense electron gas journal July 2022
Accelerating equilibration in first-principles molecular dynamics with orbital-free density functional theory journal October 2022
Linear-response time-dependent density functional theory approach to warm dense matter with adiabatic exchange-correlation kernels journal May 2023
Prediction of a roton-type feature in warm dense hydrogen journal July 2023
Speed of sound in methane under conditions of planetary interiors journal May 2024
Multiscale Molecular Dynamics Model for Heterogeneous Charged Systems journal May 2018
Metal-Insulator Transition journal October 1968
The stability of matter journal October 1976
Nuclear fusion in dense plasmas journal April 1993
Path integrals in the theory of condensed helium journal April 1995
Metal-insulator transitions journal October 1998
Molecular dynamics for fermions journal July 2000
Quantum Monte Carlo simulations of solids journal January 2001
X-ray Thomson scattering in high energy density plasmas journal December 2009
Continuous-time Monte Carlo methods for quantum impurity models journal May 2011
Maximally localized Wannier functions: Theory and applications journal October 2012
The properties of hydrogen and helium under extreme conditions journal November 2012
Colloquium : Supersolids: What and where are they? journal May 2012
Density functional theory: Its origins, rise to prominence, and future journal August 2015
Linac Coherent Light Source: The first five years journal March 2016
An object-oriented scripting interface to a legacy electronic structure code journal January 2002
Rayleigh-Taylor Instability: A Status Review of Experimental Designs and Measurement Diagnostics journal October 2020
Machine learning of accurate energy-conserving molecular force fields journal May 2017
Optical Studies of Hydrogen Above 200 Gigapascals: Evidence for Metallization by Band Overlap journal June 1989
Critical Behavior in the Hydrogen Insulator-Metal Transition journal July 1990
The Seismic Structure of the Sun journal May 1996
Measurements of the Equation of State of Deuterium at the Fluid Insulator-Metal Transition journal August 1998
Direct observation of an abrupt insulator-to-metal transition in dense liquid deuterium journal June 2015
Observation of the Wigner-Huntington transition to metallic hydrogen journal January 2017
Insulator-metal transition in dense fluid deuterium journal August 2018
Measurement and implications of Saturn’s gravity field and ring mass journal January 2019
High-density phenomena in hydrogen plasma journal September 2000
Phase transition in strongly degenerate hydrogen plasma journal October 2001
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Estimating ionization states and continuum lowering from ab initio path integral Monte Carlo simulations for warm dense hydrogen
Journal Article · Sun Jul 06 20:00:00 EDT 2025 · Physical Review Research · OSTI ID:2575656

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