Density-functional theory formulated in terms of functional integrals

被引:0
作者
Faussurier, Gerald [1 ,2 ]
机构
[1] CEA, DAM, DIF, F-91297 Arpajon, France
[2] Univ Paris Saclay, CEA, LMCE, F-91680 Bruyeres Le Chatel, France
关键词
EQUATION-OF-STATE; PLASMAS; MODEL; TEMPERATURE; PURGATORIO; IONIZATION; ENERGY;
D O I
10.1063/5.0230680
中图分类号
TB3 [工程材料学];
学科分类号
0805 ; 080502 ;
摘要
In a previous study, the author formulated the density functional theory in terms of functional integrals. It was valid at zero and finite temperature. It was possible to derive the Hohenberg and Kohn formulation at zero temperature and the Mermin formulation at finite temperature of the density functional theory, which states that the energy or the grand potential are functionals of the true density of the system considered. In particular, the Kohn and Sham equations are proven to appear naturally by performing a saddle-point evaluation of a specific functional integral. This result is valid at zero or finite temperature. Unfortunately, the expression of the grand potential given in our previous work differs from the usual expression found in the literature. In this short paper, we derive the common expression of the grand potential in the framework of the density functional theory by starting from the expression given in this previous work. This completes the formulation of the density functional theory using functional integrals. This work could be of interest to people working in the field of quantum Monte Carlo methods at finite temperature.
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页数:4
相关论文
共 23 条
[1]   PRESSURE IONIZATION IN THE SPHERICAL ION-CELL MODEL OF DENSE-PLASMAS AND A PRESSURE FORMULA IN THE RELATIVISTIC PAULI APPROXIMATION [J].
BLENSKI, T ;
ISHIKAWA, K .
PHYSICAL REVIEW E, 1995, 51 (05) :4869-4881
[2]   First-principles derivation and properties of density-functional average-atom models [J].
Callow, T. J. ;
Hansen, S. B. ;
Kraisler, E. ;
Cangi, A. .
PHYSICAL REVIEW RESEARCH, 2022, 4 (02)
[3]   Density-functional theory and average-atom model formulated in terms of functional integrals [J].
Faussurier, G .
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, 2000, 65 (1-3) :207-222
[4]   Friedel sum rule at finite temperature in hot dense plasmas [J].
Faussurier, Gerald ;
Blancard, Christophe .
PHYSICS OF PLASMAS, 2021, 28 (04)
[5]   Relativistic quantum average-atom model with relativistic exchange potential [J].
Faussurier, Gerald ;
Blancard, Christophe .
PHYSICS OF PLASMAS, 2019, 26 (04)
[6]  
Fukuda R, 1995, PROG THEOR PHYS SUPP, P1, DOI 10.1143/PTPS.121.1
[7]   DENSITY-FUNCTIONAL THEORY THROUGH LEGENDRE TRANSFORMATION [J].
FUKUDA, R ;
KOTANI, T ;
SUZUKI, Y ;
YOKOJIMA, S .
PROGRESS OF THEORETICAL PHYSICS, 1994, 92 (04) :833-862
[8]   Ab initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions [J].
Groth, Simon ;
Dornheim, Tobias ;
Sjostrom, Travis ;
Malone, Fionn D. ;
Foulkes, W. M. C. ;
Bonitz, Michael .
PHYSICAL REVIEW LETTERS, 2017, 119 (13)
[9]   INHOMOGENEOUS ELECTRON-GAS [J].
RAJAGOPAL, AK ;
CALLAWAY, J .
PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919
[10]   STATISTICAL PHYSICS OF DENSE-PLASMAS - THERMODYNAMICS, TRANSPORT-COEFFICIENTS AND DYNAMIC CORRELATIONS [J].
ICHIMARU, S ;
IYETOMI, H ;
TANAKA, S .
PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 1987, 149 (2-3) :91-205