237 citations · 1.1k across the 15 of their papers we have counts for
15 papers
Quantum-accurate magneto-elastic predictions with classical spin-lattice dynamics
Svetoslav Nikolov, Mitchell A. Wood, Attila Cangi +5
A data-driven framework is presented for building magneto-elastic machine-learning interatomic potentials (ML-IAPs) for large-scale spin-lattice dynamics simulations. The magneto-e…
Review of the First Charged-Particle Transport Coefficient Comparison Workshop
P. E. Grabowski, S. B. Hansen, M. S. Murillo +42
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, sc…
Time-resolved XUV Opacity Measurements of Warm-Dense Aluminium
S. M. Vinko, V. Vozda, J. Andreasson +20
The free-free opacity in plasmas is fundamental to our understanding of energy transport in stellar interiors and for inertial confinement fusion research. However, theoretical pre…
Thermodynamics of the insulator-metal transition in dense liquid deuterium
M. P. Desjarlais, M. D. Knudson, R. Redmer
Recent dynamic compression experiments [M. D. Knudson et al., Science 348, 1455 (2015); P. M. Celliers et al., Science 361, 677 (2018)] have observed the insulator-metal transition…
Ab-initio simulations and measurements of the free-free opacity in Aluminum
P. Hollebon, O. Ciricosta, M. P. Desjarlais +6
The free-free opacity in dense systems is a property that both tests our fundamental understanding of correlated many-body systems, and is needed to understand the radiative proper…
Density-functional calculations of transport properties in the non-degenerate limit and the role of electron-electron scattering
Michael P. Desjarlais, Christian R. Scullard, Lorin X. Benedict +2
We compute electrical and thermal conductivities of hydrogen plasmas in the non-degenerate regime using Kohn-Sham Density Functional Theory (DFT) and an application of the Kubo-Gre…
X-Ray Thomson scattering without the Chihara decomposition
Andrew D. Baczewski, Luke Shulenburger, Michael P. Desjarlais +2
X-Ray Thomson Scattering (XRTS) is an important experimental technique used to measure the temperature, ionization state, structure, and density of warm dense matter (WDM). The fun…
Shock Response and Phase Transitions of MgO at Planetary Impact Conditions
Seth Root, Luke Shulenburger, Raymond W. Lemke +3
The moon-forming impact and the subsequent evolution of the proto-Earth is strongly dependent on the properties of materials at the extreme conditions generated by this violent col…
Beyond chemical accuracy: The pseudopotential approximation in diffusion Monte Carlo calculations of the HCP to BCC phase transition in beryllium
Luke Shulenburger, Thomas R. Mattsson, M. P. Desjarlais
Motivated by the disagreement between recent diffusion Monte Carlo calculations and experiments on the phase transition pressure between the ambient and beta-Sn phases of silicon,…
First-principles calculation of entropy for liquid metals
Michael P. Desjarlais
We demonstrate the accurate calculation of entropies and free energies for a variety of liquid metals using an extension of the two phase thermodynamic (2PT) model based on a decom…
Theory of melting at high pressures: Amending Density Functional Theory with Quantum Monte Carlo
Luke Shulenburger, M. P. Desjarlais, T. R. Mattsson
We present an improved first-principles description of melting under pressure based on thermodynamic integration comparing Density Functional Theory (DFT) and quantum Monte Carlo (…
Probing the interiors of the ice giants: Shock compression of water to 700 GPa and 3.8 g/ccm
M. D. Knudson, M. P. Desjarlais, R. W. Lemke +4
Recently there has been tremendous increase in the number of identified extra-solar planetary systems. Our understanding of their formation is tied to exoplanet internal structure…
XUV Opacity of Aluminum between the Cold-Solid to Warm-Plasma Transition
S. M. Vinko, G. Gregori, B. Nagler +5
We present calculations of the free-free XUV opacity of warm, solid-density aluminum at photon energies between the plasma frequency at 15 eV and the L-edge at 73 eV, using both de…
Thermophysical properties of warm dense hydrogen
Bastian Holst, Ronald Redmer, Michael P. Desjarlais
We study the thermophysical properties of warm dense hydrogen using quantum molecular dynamics simulations. New results are presented for the pair distribution functions, the equat…
Quantum molecular dynamics simulations for the nonmetal-to-metal transition in fluid helium
Andre Kietzmann, Bastian Holst, Ronald Redmer +2
We have performed quantum molecular dynamics simulations for dense helium to study the nonmetal-to-metal transition at high pressures. We present new results for the equation of st…