On the computation of large-scale self-consistent-field iterations
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Mathematical Chemistry"
DOI: 10.1007/s10910-017-0731-2
Abstract: The computation of the subspace spanned by the eigenvectors associated to the N lowest eigenvalues of a large symmetric matrix (or, equivalently, the projection matrix onto that subspace) is a difficult numerical linear algebra problem… read more here.
Keywords: large scale; consistent field; self consistent; computation large ... See more keywords
Complex coacervates formed across liquid interfaces: A self-consistent field analysis.
Sign Up to like & getrecommendations! Published in 2017 at "Advances in colloid and interface science"
DOI: 10.1016/j.cis.2016.07.001
Abstract: The Scheutjens-Fleer self-consistent field (SF-SCF) theory is used to study complexation between two oppositely charged polyelectrolytes across an interface formed by two solvents, here called oil and water. The focus is on the composition and… read more here.
Keywords: self consistent; film; mesoscopically thin; consistent field ... See more keywords
Theoretical study of the effect of the Coulomb blockade and Kondo resonance in the density of states using self-consistent field approximation
Sign Up to like & getrecommendations! Published in 2020 at "Chinese Journal of Physics"
DOI: 10.1016/j.cjph.2020.06.014
Abstract: Abstract In a recent paper, we theoretically investigated the density of states of the composite channel–contact system in the Coulomb and Kondo regimes using the self-consistent field approximation. There are the main experimental observations of… read more here.
Keywords: density states; self consistent; density; field approximation ... See more keywords
Accelerating the Convergence of Self-Consistent Field Calculations Using the Many-Body Expansion.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00765
Abstract: The balance between cost-effective and sufficiently accurate methods represents the proverbial "promised land" for quantum chemistry calculations. The burden thus falls upon theoretical and computational chemists to provide such alternatives to mitigate the issues that… read more here.
Keywords: self consistent; consistent field; body expansion; mbe ... See more keywords
A Hybrid Monte Carlo Self-Consistent Field Model of Physical Gels of Telechelic Polymers
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.7b01264
Abstract: We developed a hybrid Monte Carlo self-consistent field technique to model physical gels composed of ABA triblock copolymers and gain insight into the structure and interactions in such gels. The associative A blocks of the… read more here.
Keywords: hybrid monte; monte carlo; self consistent; carlo self ... See more keywords
Nonequilibrium Molecular Conformations in Polymer Self-Consistent Field Theory
Sign Up to like & getrecommendations! Published in 2020 at "Macromolecules"
DOI: 10.1021/acs.macromol.0c02002
Abstract: The morphology of a multicomponent polymer melt within Self-Consistent Field Theory (SCFT) is completely characterized by the spatial density distribution of the components. SCFT therefore assumes that the molecular conformations are fast variables that adopt… read more here.
Keywords: molecular conformations; field theory; consistent field; self consistent ... See more keywords
Repulsion between Colloidal Particles Mediated by Nonadsorbing Polymers: Lattice Monte Carlo Simulations and the Corresponding Self-Consistent Field Calculations
Sign Up to like & getrecommendations! Published in 2019 at "Macromolecules"
DOI: 10.1021/acs.macromol.9b00545
Abstract: Using a lattice self-consistent field (SCF) theory and the corresponding lattice Monte Carlo (MC) simulations combined with our recently proposed Z method [Zhang, P.; Wang, Q. Soft Matter 2015, 11, 862], we examined athermal homopolymer… read more here.
Keywords: monte carlo; field; consistent field; lattice monte ... See more keywords
Shear Modulus of an Irreversible Diblock Copolymer Network from Self-Consistent Field Theory
Sign Up to like & getrecommendations! Published in 2019 at "Macromolecules"
DOI: 10.1021/acs.macromol.9b01985
Abstract: Using self-consistent field theory, we investigate the stretching-induced microphase separation in an irreversibly cross-linked polymer network composed of diblock copolymer chains and estimate its... read more here.
Keywords: field theory; consistent field; self consistent; diblock copolymer ... See more keywords
Modeling Microstructure Formation in Block Copolymer Membranes Using Dynamical Self-Consistent Field Theory.
Sign Up to like & getrecommendations! Published in 2022 at "ACS macro letters"
DOI: 10.1021/acsmacrolett.2c00611
Abstract: Block copolymers have attracted recent interest as candidate materials for ultrafiltration membranes, due to their ability to form isoporous integral-asymmetric membranes by the combined processes of self-assembly and nonsolvent-induced phase separation (SNIPS). However, the dependence… read more here.
Keywords: block copolymer; block; consistent field; self consistent ... See more keywords
Accurate X-Ray Spectral Predictions: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory.
Sign Up to like & getrecommendations! Published in 2017 at "Physical review letters"
DOI: 10.1103/physrevlett.118.096402
Abstract: Constrained-occupancy delta-self-consistent-field (ΔSCF) methods and many-body perturbation theories (MBPT) are two strategies for obtaining electronic excitations from first principles. Using the two distinct approaches, we study the O 1s core excitations that have become increasingly… read more here.
Keywords: many body; body perturbation; self consistent; approach ... See more keywords
Sign Switch of Gaussian Bending Modulus for Microemulsions: A Self-Consistent Field Analysis Exploring Scale Invariant Curvature Energies.
Sign Up to like & getrecommendations! Published in 2018 at "Physical review letters"
DOI: 10.1103/physrevlett.120.028003
Abstract: Bending rigidities of tensionless balanced liquid-liquid interfaces as occurring in microemulsions are predicted using self-consistent field theory for molecularly inhomogeneous systems. Considering geometries with scale invariant curvature energies gives unambiguous bending rigidities for systems with… read more here.
Keywords: invariant curvature; scale invariant; self consistent; curvature energies ... See more keywords