Communication: Simple and accurate uniform electron gas correlation energy for the full range of densities.
نویسنده
چکیده
A simple correlation energy functional for the uniform electron gas is derived based on the second-order Moller-Plesset perturbation theory. It can reproduce the known correlation functional in the high-density limit, while in the mid-density range maintaining a good agreement with the near-exact correlation energy of the uniform electron gas to within 2 × 10(-3) hartree. The correlation energy is a function of a density parameter rs and is of the form a*ln(1+brs+brs (2)). The constants "a" and "b" are derived from the known correlation functional in the high-density limit. Comparisons to the Ceperley-Alder's near-exact Quantum Monte Carlo results and the Vosko-Wilk-Nusair correlation functional are also reported.
منابع مشابه
Spin-resolved second-order correlation energy of the two-dimensional uniform electron gas
For the two-dimensional electron gas, the exact high-density limit of the correlation energy is evaluated here numerically for all values of the spin polarization. The result is spinresolved into ↑↑, ↑↓, and ↓↓ contributions and parametrized analytically. Interaction-strength interpolation yields a simple model (LSD) for the correlation energy at finite densities. In recent years, two-dimension...
متن کاملCorrelation energy and spin polarization in the 2D electron gas.
The ground-state energy of the two-dimensional uniform electron gas has been calculated with a fixed-node diffusion Monte Carlo method, including backflow correlations, for a wide range of electron densities as a function of spin polarization. We give a simple analytic representation of the correlation energy which fits our simulation data and includes several known high- and low-density limits...
متن کاملSimple model for the spherically and system-averaged pair density: Results for two-electron atoms
As shown by Overhauser and others, accurate pair densities for the uniform electron gas may be found by solving a two-electron scattering problem with an effective screened electron-electron repulsion. In this paper we explore the extension of this approach to nonuniform systems, and we discuss its potential for density functional theory. For the sphericallyand system-averaged pair density of t...
متن کاملGeneralized Gradient Approximation Made Simple.
Generalized gradient approximations (GGA’s) for the exchange-correlation energy improve upon the local spin density (LSD) description of atoms, molecules, and solids. We present a simple derivation of a simple GGA, in which all parameters (other than those in LSD) are fundamental constants. Only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked...
متن کاملLocal Field Correction Effect on Dicluster Stopping Power in a Strongly Coupled Two-Dimensional Electron Gas System
We calculate the stopping power for heavy-ion diclusters moving in a strongly coupled two-dimensional electron gas system by using the local field corrected dielectric function at finite temperature. We obtain a parameterized local field correction factor based on a relation between the thermal compressibility and exchange-correlation energy in two-dimension. The interpolated parameter is deriv...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 145 2 شماره
صفحات -
تاریخ انتشار 2016