Browsing Physics and Astronomy by Subject "density functional theory"
Now showing items 1-6 of 6
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An alternative derivation of orbital-free density functional theory
(AIP, 2019-05-28)Polymer self-consistent field theory techniques are used to derive quantum density functional theory without the use of the theorems of density functional theory. Instead, a free energy is obtained from a partition function ... -
Atomic shell structure from an orbital-free-related density-functional-theory Pauli potential
(American Physical Society, 2020-07)Polymer self-consistent field theory techniques are used to find radial electron densities and total binding energies for isolated atoms. Quantum particles are modeled as Gaussian threads with ring-polymer architecture in ... -
Atomic Shell Structure in a Ring Polymer Formulation of Orbital-Free Density Functional Theory
(University of Waterloo, 2022-08-18)An alternative approach to orbital-free density functional theory based on self-consistent field theory for ring polymers is proposed and applied to isolated atoms on the periodic table in their ground-state. Using a ... -
Nanoparticle-regulated phase behavior of ordered block copolymers
(RSC publishing, 2008-06-30)Although block copolymer motifs have received considerable attention as supramolecular templates for inorganic nanoparticles, experimental observations of a nanostructured diblock copolymer containing inorganic ... -
Predicting nonpolymeric materials structure with real-space self-consistent field theory
(APS publishing, 2006-02-17)Polymer self-consistent field theory of the Edwards-Helfand kind is the state-of-the-art method for predicting the morphologies of block copolymer materials. The methodology of block copolymer self-consistent field theory ... -
Tilt grain boundaries in a diblock copolymer ordered nanocomposite lamellar phase
(AIP publishing, 2010-10-08)A hybrid self-consistent field theory/density functional theory method is applied to predict tilt(kink) grain boundary structures between lamellar domains of a symmetric diblock copolymer with added spherical nanoparticles. ...