Algebraic density functionals
نویسندگان
چکیده
منابع مشابه
Nonuniqueness of algebraic first-order density-matrix functionals
By explicit construction of counterexamples having the same eigenvalue spectrum of one-matrix, but different two-matrix, we show that density-matrix functionals for the electronic energy that are based solely on the eigenvalues of the one-matrix cannot be unique in functional representation of the two-matrix. The one-to-many mapping may be understood either through the number of independent par...
متن کاملUnderstanding Machine-learned Density Functionals
Li Li, John C. Snyder, 2 Isabelle M. Pelaschier, 1 Jessica Huang, Uma-Naresh Niranjan, Paul Duncan, Matthias Rupp, Klaus-Robert Müller, 7 and Kieron Burke 1 Department of Physics and Astronomy, University of California, Irvine, CA 92697 Department of Chemistry, University of California, Irvine, CA 92697 Department of Physics, Vanderbilt University, Nashville, TN 37235, USA Department of Compute...
متن کاملSemiclassical origins of density functionals.
The relation between semiclassical and density-functional approximations is clarified. Semiclassical approximations both explain and improve upon density-gradient expansions for finite systems. We derive highly accurate density and kinetic energy functionals of the potential in one dimension.
متن کاملConcentration Inequalities for Density Functionals
Estimating various kinds of entropy, mutual information, divergence, and other kinds of integral functionals of probability densities in a statistically consistent manner is of great importance in many machine learning tasks. Although this is a fundamental problem in nonparametric statistics, to the best of our knowledge there have been no finite sample exponential concentration bounds derived ...
متن کاملDensity Functionals of Chemical Bonding
The behavior of electrons in general many-electronic systems throughout the density functionals of energy is reviewed. The basic physico-chemical concepts of density functional theory are employed to highlight the energy role in chemical structure while its extended influence in electronic localization function helps in chemical bonding understanding. In this context the energy functionals acco...
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: Physics Letters B
سال: 2011
ISSN: 0370-2693
DOI: 10.1016/j.physletb.2011.07.051