The local density approximation in density functional theory
نویسندگان
چکیده
منابع مشابه
Accounting for spin fluctuations beyond local spin density approximation in the density functional theory
We present a method to correct the magnetic properties of itinerant systems in the local-spin-density approximation (LSDA), and we apply it to the ferromagnetic-paramagnetic transition under pressure in a typical itinerant system Ni3Al. We obtain a scaling of the critical fluctuations as a function of pressure equivalent to the one obtained within Moryia’s theory. Moreover, we show that in this...
متن کاملDensity functional theory beyond the linear regime: Validating an adiabatic local density approximation
N. Helbig,1 J. I. Fuks,1 M. Casula,2 M. J. Verstraete,3,4 M. A. L. Marques,5,4 I. V. Tokatly,1,6 and A. Rubio1,7 1Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Departamento Fı́sica de Materiales, Universidad del Paı́s Vasco, CFM CSIC-UPV/EHU-MPC and DIPC, Avenida Tolosa 72, E-20018 San Sebastián, Spain 2CNRS and Institut de Minéralogie et de Physique des Milieux Condensés, c...
متن کاملProperties of Simple Metals Beyond the Local Density Approximation of Density Functional Theory
We calculated lattice parameters, binding energies, bulk moduli, and phase stabilities of some simple metals: Li, Be, Na, Mg, and Al. Our ab initio all-electron calculations were done within the framework of density functional theory using the Crystal-98 program. The accuracy of different functionals for exchange and correlation energies that go beyond the local density approximation (LDA) was ...
متن کاملLocal approximation of the correlation energy functional in the density matrix functional theory.
A local approximation formula of the correlation energy functional E(c) in terms of the first-order reduced density matrix (1-RDM) is presented. With the contracted Schrödinger equation the principal dependence of E(c) on the natural occupation numbers n(i) is identified. Using the effective mass theory, E(c) is expressed as a functional of the local density and the local variable, J = SUM (i)[...
متن کاملDensity in Approximation Theory
Approximation theory is concerned with the ability to approximate functions by simpler and more easily calculated functions. The first question we ask in approximation theory concerns the possibility of approximation. Is the given family of functions from which we plan to approximate dense in the set of functions we wish to approximate? In this work we survey some of the main density results an...
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: Pure and Applied Analysis
سال: 2020
ISSN: 2578-5885,2578-5893
DOI: 10.2140/paa.2020.2.35