Bayesian approach to electron correlation in density functional theory
نویسندگان
چکیده
منابع مشابه
Bayesian error estimation in density-functional theory.
We present a practical scheme for performing error estimates for density-functional theory calculations. The approach, which is based on ideas from Bayesian statistics, involves creating an ensemble of exchange-correlation functionals by comparing with an experimental database of binding energies for molecules and solids. Fluctuations within the ensemble can then be used to estimate errors rela...
متن کاملCorrelation in time-dependent density-functional theory
The exact time-dependent correlation energy in time-dependent density-functional theory is shown to sometimes become positive, which is impossible with most present TDDFT approximations. Both the correlation potential and energy can be strongly nonlocal in time. A new inequality is derived for the time-dependent exchange-correlation energy. The correlation energy appears to scale to a constant ...
متن کاملLocality of correlation in density functional theory.
The Hohenberg-Kohn density functional was long ago shown to reduce to the Thomas-Fermi (TF) approximation in the non-relativistic semiclassical (or large-Z) limit for all matter, i.e., the kinetic energy becomes local. Exchange also becomes local in this limit. Numerical data on the correlation energy of atoms support the conjecture that this is also true for correlation, but much less relevant...
متن کاملWigner High-Electron-Correlation Regime of Nonuniform Density Systems: A Quantal-Density-Functional-Theory Study
WIGNER HIGH-ELECTRON-CORRELATION REGIME OF NON-UNIFORM DENSITY SYSTEMS: A QUANTAL-DENSITY-FUNCTIONAL-THEORY STUDY by DOUGLAS M. ACHAN Advisor: Prof. Lou Massa The Wigner regime of a system of electrons in an external field is characterized by a low electron density and a high electron-interaction energy relative to the kinetic energy. The low correlation regime is in turn described by a high el...
متن کاملScaled density functional theory correlation functionals.
We show that a simple one-parameter scaling of the dynamical correlation energy estimated by the density functional theory (DFT) correlation functionals helps increase the overall accuracy for several local and nonlocal functionals. The approach taken here has been described as the "scaled dynamical correlation" (SDC) method [Ramachandran, J. Phys. Chem. A 2006, 110, 396], and its justification...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Annalen der Physik
سال: 2012
ISSN: 0003-3804
DOI: 10.1002/andp.201200101