Excited-state potentials for modelling dense plasmas from first principles

被引：2

作者：

Hollebon, P. ^{[1
]}

Wark, J. S. ^{[1
]}

Vinko, S. M. ^{[1
,2
]}

机构：

[1] Univ Oxford, Dept Phys, Clarendon Lab, Parks Rd, Oxford OX1 3PU, England

[2] STFC Rutherford Appleton Lab, Cent Laser Facil, Didcot OX11 0QX, Oxon, England

来源：

PLASMA PHYSICS AND CONTROLLED FUSION | 2021年 / 63卷 / 11期

基金：

英国工程与自然科学研究理事会;

关键词：

density functional theory; pseudopotentials; plasma physics; EQUATION-OF-STATE; CORE-LEVEL SHIFTS; PSEUDOPOTENTIAL THEORY; X-RAY; APPROXIMATION; HYDROGEN; SI;

D O I：

10.1088/1361-6587/ac2615

中图分类号：

O35 [流体力学]; O53 [等离子体物理学];

学科分类号：

070204 ; 080103 ; 080704 ;

摘要：

The modelling of dense plasmas using finite-temperature density functional theory has proven very successful in determining transport properties and the equation of state of systems where quantum many-body effects and correlations play a key role in their structure. Here we show how excited-state projector augmented-wave potentials can be used to extend these calculations to explicitly model core-hole states, allowing for the calculation of the electronic structure of a range of integer charge configurations embedded in a dense plasma environment. Our excited-state potentials show good agreement with all-electron calculations at finite-temperatures, motivating their use as an efficient approach in modelling from first principles both the structure of strongly-coupled non-equilibrium plasmas and their interaction with intense x-rays.

引用

页数：8

共 65 条

[1] X-RAY STUDY OF THE ALKALI METALS AT LOW TEMPERATURES
BARRETT, CS
[J]. ACTA CRYSTALLOGRAPHICA, 1956, 9 (07): : 671 - 677
[2] Electronic Structure Investigation of Highly Compressed Aluminum with K Edge Absorption Spectroscopy
Benuzzi-Mounaix, A.
Dorchies, F.
Recoules, V.
Festa, F.
Peyrusse, O.
Levy, A.
Ravasio, A.
Hall, T.
Koenig, M.
Amadou, N.
Brambrink, E.
Mazevet, S.
[J]. PHYSICAL REVIEW LETTERS, 2011, 107 (16)
[3] PROJECTOR AUGMENTED-WAVE METHOD
BLOCHL, PE
[J]. PHYSICAL REVIEW B, 1994, 50 (24): : 17953 - 17979
[4] Blochl PE., 2004, HDB MAT MODELING, P93
[5] 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.
[J]. PHYSICAL REVIEW B, 2011, 83 (09)
[6] FINAL-STATE PSEUDOPOTENTIAL THEORY FOR THE GE 3D CORE-LEVEL SHIFTS ON THE GE/S(100)-(2X1) SURFACE
CHO, JH
JEONG, SM
KANG, MH
[J]. PHYSICAL REVIEW B, 1994, 50 (23): : 17139 - 17142
[7] Measurements of continuum lowering in solid-density plasmas created from elements and compounds
Ciricosta, O.
Vinko, S. M.
Barbrel, B.
Rackstraw, D. S.
Preston, T. R.
Burian, T.
Chalupsky, J.
Cho, B. I.
Chung, H-K
Dakovski, G. L.
Engelhorn, K.
Hajkova, V.
Heimann, P.
Holmes, M.
Juha, L.
Krzywinski, J.
Lee, R. W.
Toleikis, S.
Turner, J. J.
Zastrau, U.
Wark, J. S.
[J]. NATURE COMMUNICATIONS, 2016, 7
[8] Detailed model for hot-dense aluminum plasmas generated by an x-ray free electron laser
Ciricosta, O.
Vinko, S. M.
Chung, H. -K.
Jackson, C.
Lee, R. W.
Preston, T. R.
Rackstraw, D. S.
Wark, J. S.
[J]. PHYSICS OF PLASMAS, 2016, 23 (02)
[9] Direct Measurements of the Ionization Potential Depression in a Dense Plasma
Ciricosta, O.
Vinko, S. M.
Chung, H. -K.
Cho, B. -I.
Brown, C. R. D.
Burian, T.
Chalupsky, J.
Engelhorn, K.
Falcone, R. W.
Graves, C.
Hajkova, V.
Higginbotham, A.
Juha, L.
Krzywinski, J.
Lee, H. J.
Messerschmidt, M.
Murphy, C. D.
Ping, Y.
Rackstraw, D. S.
Scherz, A.
Schlotter, W.
Toleikis, S.
Turner, J. J.
Vysin, L.
Wang, T.
Wu, B.
Zastrau, U.
Zhu, D.
Lee, R. W.
Heimann, P.
Nagler, B.
Wark, J. S.
[J]. PHYSICAL REVIEW LETTERS, 2012, 109 (06)
[10] Electrical conductivity and equation-of-state study of warm dense copper:: Measurements and quantum molecular dynamics calculations -: art. no. 064203
Clérouin, J
Renaudin, P
Laudernet, Y
Noiret, P
Desjarlais, MP
[J]. PHYSICAL REVIEW B, 2005, 71 (06):

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