PMID- 25615229
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20150608
LR  - 20150124
IS  - 1550-2376 (Electronic)
IS  - 1539-3755 (Linking)
VI  - 90
IP  - 6
DP  - 2014 Dec
TI  - Combining Kohn-Sham and orbital-free density-functional theory for Hugoniot 
      calculations to extreme pressures.
PG  - 063314
AB  - The shock Hugoniot for lithium 6 deuteride ((6)LiD) was calculated via first 
      principles using Kohn-Sham density-functional theory molecular dynamics (KSMD) 
      for temperatures of 0.5-25 eV. The upper limit of 25 eV represents a practical 
      limit where KSMD is no longer computationally feasible due to the number of 
      electronic bands which are required to be populated. To push the Hugoniot 
      calculations to higher temperatures we make use of orbital-free 
      density-functional theory molecular dynamics (OFMD). Thomas-Fermi-Dirac-based 
      OFMD gives a poor description of the electronic structure at low temperatures so 
      the initial state is not well defined. We propose a method of bootstrapping the 
      Hugoniot from OFMD to the Hugoniot from KSMD between 10 and 20 eV, where the two 
      methods are in agreement. The combination of KSMD and OFMD allows construction of 
      a first-principles Hugoniot from the initial state to 1000 eV. Theoretical 
      shock-compression results are in good agreement with available experimental data 
      and exhibit the appropriate high-temperature limits. We show that a unified 
      KSMD-OFMD Hugoniot can be used to assess the quality of the existing 
      equation-of-state (EOS) models and inform better EOS models based on justifiable 
      physics.
FAU - Sheppard, Daniel
AU  - Sheppard D
AD  - Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 
      87545, USA.
FAU - Kress, Joel D
AU  - Kress JD
AD  - Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 
      87545, USA.
FAU - Crockett, Scott
AU  - Crockett S
AD  - Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 
      87545, USA.
FAU - Collins, Lee A
AU  - Collins LA
AD  - Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 
      87545, USA.
FAU - Desjarlais, Michael P
AU  - Desjarlais MP
AD  - Pulsed Power Sciences, Sandia National Laboratories, Albuquerque, New Mexico 
      87185, USA.
LA  - eng
PT  - Journal Article
DEP - 20141222
PL  - United States
TA  - Phys Rev E Stat Nonlin Soft Matter Phys
JT  - Physical review. E, Statistical, nonlinear, and soft matter physics
JID - 101136452
EDAT- 2015/01/24 06:00
MHDA- 2015/01/24 06:01
CRDT- 2015/01/24 06:00
PHST- 2014/07/29 00:00 [received]
PHST- 2015/01/24 06:00 [entrez]
PHST- 2015/01/24 06:00 [pubmed]
PHST- 2015/01/24 06:01 [medline]
AID - 10.1103/PhysRevE.90.063314 [doi]
PST - ppublish
SO  - Phys Rev E Stat Nonlin Soft Matter Phys. 2014 Dec;90(6):063314. doi: 
      10.1103/PhysRevE.90.063314. Epub 2014 Dec 22.