| Autor: |
Sharma, Vidushi, Collins, Lee A., White, Alexander J. |
| Rok vydání: |
2023 |
| Předmět: |
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| Zdroj: |
Phys. Rev. E 108, L023201 (2023) |
| Druh dokumentu: |
Working Paper |
| DOI: |
10.1103/PhysRevE.108.L023201 |
| Popis: |
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new 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 pseudo-potential approach is thus the typical tool of choice for modeling such systems at the DFT level. Unfortunately, the 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 pseudo-potential approximation, we present stochastic and mixed DFT developed and implemented within the projector augmented wave formalism. 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. |
| Databáze: |
arXiv |
| Externí odkaz: |
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