A Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Hydrogen under Extreme Thermodynamic Conditions

Srinivasan, Sriram Goverapet; Goldman, Nir; Tamblyn, Isaac; Hamel, Sebastien; Gaus, Michael

doi:10.1021/jp5036713

A Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Hydrogen under Extreme Thermodynamic Conditions

Journal Article · Tue Jun 24 00:00:00 EDT 2014 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/jp5036713· OSTI ID:1466917

Srinivasan, Sriram Goverapet ^[1]; Goldman, Nir ^[2]; Tamblyn, Isaac ^[3]; Hamel, Sebastien ^[2]; Gaus, Michael ^[4]

The Pennsylvania State Univ., University Park, PA (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Univ. of Ontario Institute of Technology, Oshawa, ON (Canada)
Univ. of Wisconsin-Madison, Madison, WI (United States)

Here, we present a new DFTB-p3b density functional tight binding model for hydrogen at extremely high pressures and temperatures, which includes a polarizable basis set (p) and a three-body environmentally dependent repulsive potential (3b). We find that use of an extended basis set is necessary under dissociated liquid conditions to account for the substantial p-orbital character of the electronic states around the Fermi energy. The repulsive energy is determined through comparison to cold curve pressures computed from density functional theory (DFT) for the hexagonal close-packed solid, as well as pressures from thermally equilibrated DFT-MD simulations of the liquid phase. In particular, we observe improved agreement in our DFTB-p3b model with previous theoretical and experimental results for the shock Hugoniot of hydrogen up to 100 GPa and 25000 K, compared to a standard DFTB model using pairwise interactions and an s-orbital basis set, only. In conclusion, the DFTB-p3b approach discussed here provides a general method to extend the DFTB method for a wide variety of materials over a significantly larger range of thermodynamic conditions than previously possible.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1466917

Report Number(s):: LLNL-JRNL--652668; 773400

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 29 Vol. 118; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (80)

Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Thermodynamical approach to the traveling salesman problem: An efficient simulation algorithm Černý, V. Journal of Optimization Theory and Applications, Vol. 45, Issue 1 https://doi.org/10.1007/BF00940812	journal	January 1985
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
A comparison of the interiors of Jupiter and Saturn Guillot, Tristan Planetary and Space Science, Vol. 47, Issue 10-11 https://doi.org/10.1016/S0032-0633(99)00043-4	journal	October 1999
Nitrogen-Rich Heterocycles as Reactivity Retardants in Shocked Insensitive Explosives Manaa, M. Riad; Reed, Evan J.; Fried, Laurence E. Journal of the American Chemical Society, Vol. 131, Issue 15 https://doi.org/10.1021/ja808196e	journal	April 2009
Decomposition of HMX at Extreme Conditions: A Molecular Dynamics Simulation Manaa, M. Riad; Fried, Laurence E.; Melius, Carl F. The Journal of Physical Chemistry A, Vol. 106, Issue 39 https://doi.org/10.1021/jp025668+	journal	August 2002
DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method ^† Aradi, B.; Hourahine, B.; Frauenheim, Th. The Journal of Physical Chemistry A, Vol. 111, Issue 26 https://doi.org/10.1021/jp070186p	journal	July 2007
Extending the Density Functional Tight Binding Method to Carbon Under Extreme Conditions Goldman, Nir; Fried, Laurence E. The Journal of Physical Chemistry C, Vol. 116, Issue 3 https://doi.org/10.1021/jp206768x	journal	November 2011
Electron-Ion Coupling in Shocked Energetic Materials Reed, Evan J. The Journal of Physical Chemistry C, Vol. 116, Issue 3 https://doi.org/10.1021/jp206769c	journal	November 2011
Simulations of Shocked Methane Including Self-Consistent Semiclassical Quantum Nuclear Effects Qi, Tingting; Reed, Evan J. The Journal of Physical Chemistry A, Vol. 116, Issue 42 https://doi.org/10.1021/jp308068c	journal	October 2012
Determination of a Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Carbon Under Extreme Pressures and Temperatures Goldman, Nir; Goverapet Srinivasan, Sriram; Hamel, Sebastien The Journal of Physical Chemistry C, Vol. 117, Issue 15 https://doi.org/10.1021/jp312759j	journal	April 2013
Prebiotic Chemistry within a Simple Impacting Icy Mixture Goldman, Nir; Tamblyn, Isaac The Journal of Physical Chemistry A, Vol. 117, Issue 24 https://doi.org/10.1021/jp402976n	journal	May 2013
X-ray diffraction and equation of state of hydrogen at megabar pressures Loubeyre, P.; LeToullec, R.; Hausermann, D. Nature, Vol. 383, Issue 6602 https://doi.org/10.1038/383702a0	journal	October 1996
A quantum fluid of metallic hydrogen suggested by first-principles calculations Bonev, Stanimir A.; Schwegler, Eric; Ogitsu, Tadashi Nature, Vol. 431, Issue 7009 https://doi.org/10.1038/nature02968	journal	October 2004
Synthesis of glycine-containing complexes in impacts of comets on early Earth Goldman, Nir; Reed, Evan J.; Fried, Laurence E. Nature Chemistry, Vol. 2, Issue 11 https://doi.org/10.1038/nchem.827	journal	September 2010
Shock synthesis of amino acids from impacting cometary and icy planet surface analogues Martins, Zita; Price, Mark C.; Goldman, Nir Nature Geoscience, Vol. 6, Issue 12 https://doi.org/10.1038/ngeo1930	journal	September 2013
Melting temperature of diamond at ultrahigh pressure Eggert, J. H.; Hicks, D. G.; Celliers, P. M. Nature Physics, Vol. 6, Issue 1 https://doi.org/10.1038/nphys1438	journal	November 2009
A transient semimetallic layer in detonating nitromethane Reed, Evan J.; Riad Manaa, M.; Fried, Laurence E. Nature Physics, Vol. 4, Issue 1 https://doi.org/10.1038/nphys806	journal	December 2007
Electronic structure of solid nitromethane: Effects of high pressure and molecular vacancies Margetis, Dionisios; Kaxiras, Efthimios; Elstner, Marcus The Journal of Chemical Physics, Vol. 117, Issue 2 https://doi.org/10.1063/1.1466830	journal	July 2002
The physics basis for ignition using indirect-drive targets on the National Ignition Facility Lindl, John D.; Amendt, Peter; Berger, Richard L. Physics of Plasmas, Vol. 11, Issue 2 https://doi.org/10.1063/1.1578638	journal	February 2004
Laser-driven shock experiments on precompressed water: Implications for “icy” giant planets Lee, Kanani K. M.; Benedetti, L. Robin; Jeanloz, Raymond The Journal of Chemical Physics, Vol. 125, Issue 1 https://doi.org/10.1063/1.2207618	journal	July 2006
Ultrafast transformation of graphite to diamond: An ab initio study of graphite under shock compression Mundy, Christopher J.; Curioni, Alessandro; Goldman, Nir The Journal of Chemical Physics, Vol. 128, Issue 18 https://doi.org/10.1063/1.2913201	journal	May 2008
Ab initio simulation of the equation of state and kinetics of shocked water Goldman, Nir; Reed, Evan J.; Kuo, I. -F. William The Journal of Chemical Physics, Vol. 130, Issue 12 https://doi.org/10.1063/1.3089426	journal	March 2009
Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation Niklasson, Anders M. N.; Steneteg, Peter; Odell, Anders The Journal of Chemical Physics, Vol. 130, Issue 21 https://doi.org/10.1063/1.3148075	journal	June 2009
Quantum mechanical corrections to simulated shock Hugoniot temperatures Goldman, Nir; Reed, Evan J.; Fried, Laurence E. The Journal of Chemical Physics, Vol. 131, Issue 20 https://doi.org/10.1063/1.3262710	journal	November 2009
Higher-order symplectic integration in Born–Oppenheimer molecular dynamics Odell, Anders; Delin, Anna; Johansson, Börje The Journal of Chemical Physics, Vol. 131, Issue 24 https://doi.org/10.1063/1.3268338	journal	December 2009
High-precision measurements of the equation of state of hydrocarbons at 1–10 Mbar using laser-driven shock waves Barrios, M. A.; Hicks, D. G.; Boehly, T. R. Physics of Plasmas, Vol. 17, Issue 5 https://doi.org/10.1063/1.3358144	journal	May 2010
A note on the metallization of compressed liquid hydrogen Tamblyn, Isaac; Bonev, Stanimir A. The Journal of Chemical Physics, Vol. 132, Issue 13 https://doi.org/10.1063/1.3369625	journal	April 2010
Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method Zheng, Guishan; Niklasson, Anders M. N.; Karplus, Martin The Journal of Chemical Physics, Vol. 135, Issue 4 https://doi.org/10.1063/1.3605303	journal	July 2011
Shock compression data for liquids. II. Condensed hydrogen and deuterium Dick, R. D.; Kerley, G. I. The Journal of Chemical Physics, Vol. 73, Issue 10 https://doi.org/10.1063/1.439955	journal	November 1980
The temperature of shock‐compressed water Lyzenga, G. A.; Ahrens, Thomas J.; Nellis, W. J. The Journal of Chemical Physics, Vol. 76, Issue 12 https://doi.org/10.1063/1.443031	journal	June 1982
Equation‐of‐state data for molecular hydrogen and deuterium at shock pressures in the range 2–76 GPa (20–760 kbar) ^a) Nellis, W. J.; Mitchell, A. C.; van Thiel, M. The Journal of Chemical Physics, Vol. 79, Issue 3 https://doi.org/10.1063/1.445938	journal	August 1983
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
Self-consistent fluid variational theory for pressure dissociation in dense hydrogen Juranek, Hauke; Redmer, Ronald The Journal of Chemical Physics, Vol. 112, Issue 8 https://doi.org/10.1063/1.480939	journal	February 2000
Progress towards ignition on the National Ignition Facility Edwards, M. J.; Patel, P. K.; Lindl, J. D. Physics of Plasmas, Vol. 20, Issue 7 https://doi.org/10.1063/1.4816115	journal	July 2013
Shock compression of hydrocarbon foam to 200 GPa: Experiments, atomistic simulations, and mesoscale hydrodynamic modeling Root, Seth; Haill, Thomas A.; Lane, J. Matthew D. Journal of Applied Physics, Vol. 114, Issue 10 https://doi.org/10.1063/1.4821109	journal	September 2013
Quantum Monte Carlo study of high pressure solid molecular hydrogen Azadi, Sam; Foulkes, W. M. C.; Kühne, Thomas D. New Journal of Physics, Vol. 15, Issue 11 https://doi.org/10.1088/1367-2630/15/11/113005	journal	November 2013
Thermal Properties of the Inhomogeneous Electron Gas Mermin, N. David Physical Review, Vol. 137, Issue 5A https://doi.org/10.1103/PhysRev.137.A1441	journal	March 1965
Canonical dynamics: Equilibrium phase-space distributions Hoover, William G. Physical Review A, Vol. 31, Issue 3 https://doi.org/10.1103/PhysRevA.31.1695	journal	March 1985
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon Porezag, D.; Frauenheim, Th.; Köhler, Th. Physical Review B, Vol. 51, Issue 19 https://doi.org/10.1103/PhysRevB.51.12947	journal	May 1995
Temperature measurements and dissociation of shock-compressed liquid deuterium and hydrogen Holmes, N. C.; Ross, M.; Nellis, W. J. Physical Review B, Vol. 52, Issue 22 https://doi.org/10.1103/PhysRevB.52.15835	journal	December 1995
Environment-dependent tight-binding potential model Tang, M. S.; Wang, C. Z.; Chan, C. T. Physical Review B, Vol. 53, Issue 3 https://doi.org/10.1103/PhysRevB.53.979	journal	January 1996
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Molecular-dynamics modeling of shock-compressed liquid hydrogen Lenosky, Thomas J.; Kress, Joel D.; Collins, Lee A. Physical Review B, Vol. 55, Issue 18 https://doi.org/10.1103/PhysRevB.55.R11907	journal	May 1997
Molecular-dynamics modeling of the Hugoniot of shocked liquid deuterium Lenosky, Thomas J.; Kress, Joel D.; Collins, Lee A. Physical Review B, Vol. 56, Issue 9 https://doi.org/10.1103/PhysRevB.56.5164	journal	September 1997
Environment-dependent tight-binding model for molybdenum Haas, H.; Wang, C. Z.; Fähnle, M. Physical Review B, Vol. 57, Issue 3 https://doi.org/10.1103/PhysRevB.57.1461	journal	January 1998
Linear-mixing model for shock-compressed liquid deuterium Ross, Marvin Physical Review B, Vol. 58, Issue 2 https://doi.org/10.1103/PhysRevB.58.669	journal	July 1998
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties Elstner, M.; Porezag, D.; Jungnickel, G. Physical Review B, Vol. 58, Issue 11, p. 7260-7268 https://doi.org/10.1103/PhysRevB.58.7260	journal	September 1998
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Density-functional calculation of the Hugoniot of shocked liquid deuterium Lenosky, Thomas J.; Bickham, Scott R.; Kress, Joel D. Physical Review B, Vol. 61, Issue 1 https://doi.org/10.1103/PhysRevB.61.1	journal	January 2000
Ab initio simulations of compressed liquid deuterium Galli, Giulia; Hood, Randolph Q.; Hazi, Andrew U. Physical Review B, Vol. 61, Issue 2 https://doi.org/10.1103/PhysRevB.61.909	journal	January 2000
Electronic excitations and the compressibility of deuterium Gygi, François; Galli, Giulia Physical Review B, Vol. 65, Issue 22 https://doi.org/10.1103/PhysRevB.65.220102	journal	June 2002
Density-functional calculations of the liquid deuterium Hugoniot, reshock, and reverberation timing Desjarlais, Michael P. Physical Review B, Vol. 68, Issue 6 https://doi.org/10.1103/PhysRevB.68.064204	journal	August 2003
Ab initio simulations of dense liquid deuterium: Comparison with gas-gun shock-wave experiments Bonev, Stanimir A.; Militzer, Burkhard; Galli, Giulia Physical Review B, Vol. 69, Issue 1 https://doi.org/10.1103/PhysRevB.69.014101	journal	January 2004
Principal Hugoniot, reverberating wave, and mechanical reshock measurements of liquid deuterium to 400 GPa using plate impact techniques Knudson, M. D.; Hanson, D. L.; Bailey, J. E. Physical Review B, Vol. 69, Issue 14 https://doi.org/10.1103/PhysRevB.69.144209	journal	April 2004
Shock compression of liquid deuterium up to 109 GPa Boriskov, G. V.; Bykov, A. I.; Il’kaev, R. I. Physical Review B, Vol. 71, Issue 9 https://doi.org/10.1103/PhysRevB.71.092104	journal	March 2005
Thermophysical properties of warm dense hydrogen using quantum molecular dynamics simulations Holst, Bastian; Redmer, Ronald; Desjarlais, Michael P. Physical Review B, Vol. 77, Issue 18 https://doi.org/10.1103/PhysRevB.77.184201	journal	May 2008
Time-resolved optical spectroscopy measurements of shocked liquid deuterium Bailey, J. E.; Knudson, M. D.; Carlson, A. L. Physical Review B, Vol. 78, Issue 14 https://doi.org/10.1103/PhysRevB.78.144107	journal	October 2008
Laser-driven single shock compression of fluid deuterium from 45 to 220 GPa Hicks, D. G.; Boehly, T. R.; Celliers, P. M. Physical Review B, Vol. 79, Issue 1 https://doi.org/10.1103/PhysRevB.79.014112	journal	January 2009
First-principles and classical molecular dynamics simulation of shocked polymers Mattsson, Thomas R.; Lane, J. Matthew D.; Cochrane, Kyle R. Physical Review B, Vol. 81, Issue 5 https://doi.org/10.1103/PhysRevB.81.054103	journal	February 2010
Laser-shock compression and Hugoniot measurements of liquid hydrogen to 55 GPa Sano, T.; Ozaki, N.; Sakaiya, T. Physical Review B, Vol. 83, Issue 5 https://doi.org/10.1103/PhysRevB.83.054117	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 Caillabet, L.; Mazevet, S.; Loubeyre, P. Physical Review B, Vol. 83, Issue 9 https://doi.org/10.1103/PhysRevB.83.094101	journal	March 2011
Extended data set for the equation of state of warm dense hydrogen isotopes Loubeyre, P.; Brygoo, S.; Eggert, J. Physical Review B, Vol. 86, Issue 14 https://doi.org/10.1103/PhysRevB.86.144115	journal	October 2012
Isentropic compression of hydrogen: Probing conditions deep in planetary interiors Becker, Andreas; Nettelmann, Nadine; Holst, Bastian Physical Review B, Vol. 88, Issue 4 https://doi.org/10.1103/PhysRevB.88.045122	journal	July 2013
Benchmarking exchange-correlation functionals for hydrogen at high pressures using quantum Monte Carlo Clay, Raymond C.; Mcminis, Jeremy; McMahon, Jeffrey M. Physical Review B, Vol. 89, Issue 18 https://doi.org/10.1103/PhysRevB.89.184106	journal	May 2014
Analysis of simulation technique for steady shock waves in materials with analytical equations of state Reed, Evan J.; Fried, Laurence E.; Henshaw, William D. Physical Review E, Vol. 74, Issue 5 https://doi.org/10.1103/PhysRevE.74.056706	journal	November 2006
Extended Born-Oppenheimer Molecular Dynamics Niklasson, Anders M. N. Physical Review Letters, Vol. 100, Issue 12 https://doi.org/10.1103/PhysRevLett.100.123004	journal	March 2008
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 78, Issue 7 https://doi.org/10.1103/PhysRevLett.78.1396	journal	February 1997
Path Integral Monte Carlo Calculation of the Deuterium Hugoniot Militzer, B.; Ceperley, D. M. Physical Review Letters, Vol. 85, Issue 9 https://doi.org/10.1103/PhysRevLett.85.1890	journal	August 2000
Equation of State Measurements in Liquid Deuterium to 70 GPa Knudson, M. D.; Hanson, D. L.; Bailey, J. E. Physical Review Letters, Vol. 87, Issue 22 https://doi.org/10.1103/PhysRevLett.87.225501	journal	November 2001
A Method for Tractable Dynamical Studies of Single and Double Shock Compression Reed, Evan J.; Fried, Laurence E.; Joannopoulos, J. D. Physical Review Letters, Vol. 90, Issue 23 https://doi.org/10.1103/PhysRevLett.90.235503	journal	June 2003
Time-Reversible Born-Oppenheimer Molecular Dynamics Niklasson, Anders M. N.; Tymczak, C. J.; Challacombe, Matt Physical Review Letters, Vol. 97, Issue 12 https://doi.org/10.1103/PhysRevLett.97.123001	journal	September 2006
Optimization by Simulated Annealing Kirkpatrick, S.; Gelatt, C. D.; Vecchi, M. P. Science, Vol. 220, Issue 4598 https://doi.org/10.1126/science.220.4598.671	journal	May 1983
Measurements of the Equation of State of Deuterium at the Fluid Insulator-Metal Transition Collins, G. W. Science, Vol. 281, Issue 5380 https://doi.org/10.1126/science.281.5380.1178	journal	August 1998
Interiors of Giant Planets Inside and Outside the Solar System Guillot, T. Science, Vol. 286, Issue 5437 https://doi.org/10.1126/science.286.5437.72	journal	October 1999

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