Adiabatic connection in density functional theory in two-dimensions: A semi-analytic wavefunction based study for two-electron atomic systems

被引:1
作者
Singh, Rabeet [1 ]
Patra, Bikash [1 ]
Patra, Abhilash [1 ]
Harbola, Manoj K. [2 ]
Samal, Prasanjit [1 ]
机构
[1] HBNI, Sch Phys Sci, Natl Inst Sci Educ & Res, Bhubaneswar 752050, Odisha, India
[2] Indian Inst Technol Kanpur, Dept Phys, Kanpur 208016, Uttar Pradesh, India
关键词
EXCHANGE-CORRELATION ENERGY; APPROXIMATIONS; CONSTRUCTION; SURFACE; LIMIT; STEP;
D O I
10.1063/1.5120853
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
This work focuses on studying the adiabatic-connection in density functional theory in two dimensions. It employs a recently developed accurate form of wavefunction for two-electron systems. The explicit semianalytic form of the wavefunction makes it possible to calculate ground state wavefunctions, energies, densities, and the resulting properties for the scaled Coulomb interaction between the electrons at fixed density accurately. The results so obtained for the correlation energies are then used as the reference values for studying the performance of two-dimensional correlation energy functionals. Published under license by AIP Publishing.
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页数:10
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共 64 条
[1]   Dirac physics in flakes of artificial graphene in magnetic fields [J].
Aichinger, M. ;
Janecek, S. ;
Kylanpaa, I. ;
Rasanen, E. .
PHYSICAL REVIEW B, 2014, 89 (23)
[2]   EXACT RESULTS FOR THE CHARGE AND SPIN-DENSITIES, EXCHANGE-CORRELATION POTENTIALS, AND DENSITY-FUNCTIONAL EIGENVALUES [J].
ALMBLADH, CO ;
VONBARTH, U .
PHYSICAL REVIEW B, 1985, 31 (06) :3231-3244
[3]   Correlation energy and spin polarization in the 2D electron gas [J].
Attaccalite, C ;
Moroni, S ;
Gori-Giorgi, P ;
Bachelet, GB .
PHYSICAL REVIEW LETTERS, 2002, 88 (25) :2566011-2566014
[4]   ON THE LARGE-GRADIENT BEHAVIOR OF THE DENSITY FUNCTIONAL EXCHANGE ENERGY [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (12) :7184-7187
[5]   HARTREE-FOCK EXCHANGE ENERGY OF AN INHOMOGENEOUS ELECTRON-GAS [J].
BECKE, AD .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1983, 23 (06) :1915-1922
[6]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[7]   DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].
BECKE, AD .
PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100
[8]   Density functionals for static, dynamical, and strong correlation [J].
Becke, Axel D. .
JOURNAL OF CHEMICAL PHYSICS, 2013, 138 (07)
[9]   dftatom: A robust and general Schrodinger and Dirac solver for atomic structure calculations [J].
Certik, Ondrej ;
Pask, John E. ;
Vackar, Jiri .
COMPUTER PHYSICS COMMUNICATIONS, 2013, 184 (07) :1777-1791
[10]   Study of adiabatic connection in density functional theory with an accurate wavefunction for two-electron spherical systems [J].
Chauhan, Rabeet Singh ;
Harbola, Manoj K. .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2017, 117 (08)