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Stochastic and mixed density functional theory within the projector augmented wave formalism for simulation of warm dense matter

Journal Article · · Physical Review. E
 [1];  [2];  [2]
  1. Los Alamos National Laboratory (LANL), Los Alamos, NM (United States). Theoretical Division; Los Alamos National Laboratory (LANL), Los Alamos, NM (United States). Center for Nonlinear Studies (CNLS)
  2. Los Alamos National Laboratory (LANL), Los Alamos, NM (United States). Theoretical Division
+ Show Author Affiliations
Stochastic density functional theory (DFT) and mixed stochastic-deterministic DFT are burgeoning approaches for the calculation of the equation of state and transport properties in materials under extreme conditions. In the intermediate warm dense matter regime, a state between correlated condensed matter and kinetic plasma, electrons can range from being highly localized around nuclei to delocalized over the whole simulation cell. The plane-wave basis pseudopotential approach is thus the typical tool of choice for modeling such systems at the DFT level. Unfortunately, stochastic DFT methods scale as the square of the maximum plane-wave energy in this basis. To reduce the effect of this scaling and improve the overall description of the electrons within the pseudopotential approximation, we present stochastic and mixed DFT approaches developed and implemented within the projector augmented wave formalism. In conclusion, we compare results between the different DFT approaches for both single-point and molecular dynamics trajectories and present calculations of self-diffusion coefficients of solid density carbon from 1 to 50 eV.
Research Organization:
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Sponsoring Organization:
USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
89233218CNA000001
OSTI ID:
2205049
Report Number(s):
LA-UR--23-20795
Journal Information:
Physical Review. E, Journal Name: Physical Review. E Journal Issue: 2 Vol. 108; ISSN 2470-0045
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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Figures / Tables (4)

FIG. 1(p. 3)figure FIG. 1
FIG. 2(p. 4)figure FIG. 2
FIG. 3(p. 4)figure FIG. 3
FIG. 4(p. 5)figure FIG. 4

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Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
Ab initio molecular dynamics
Adiabatic approximation
Atomic
Molecular & Optical
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Electron correlation calculations for atoms & ions
Electronic excitation & ionization
Electronic structure
Electronic structure of atoms & molecules
First-principles calculations
First-principles calculations in plasma physics
Hartree-Fock methods
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Schroedinger equation