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Topic: Self Consistent Field


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In the News (Fri 23 Feb 18)

  
 Hartree-Fock - Wikipedia, the free encyclopedia
In computational physics and computational chemistry, the Hartree-Fock (HF) or self-consistent field (SCF) calculation scheme is a self-consistent iterative variational procedure to calculate the Slater determinant (or the molecular orbitals which it is made of) for which the expectation value of the electronic molecular Hamiltonian is minimum.
The procedure is named after Douglas Hartree, who devised the self-consistent field method, and V.
An alternative to Hartree-Fock calculations used in some cases is density functional theory, which gives approximate solutions to both exchange and correlation energies, but is not a purely ab initio method in pratice.
en.wikipedia.org /wiki/Self-consistent_field_method   (1242 words)

  
 10. Hartree-Fock or Self-consistent Field
The default in the SCF module calculation is to force symmetry adaption of the molecular orbitals.
If the SCF program detects that the quadratically convergent algorithm is not efficient, then it will resort to a linearly convergent algorithm and increase the maximum number of iterations by 10.
The SCF might then converge very slowly since very large orbital rotations might be required to achieve the correct occupation or move charge large distances in the molecule.
www.emsl.pnl.gov /docs/nwchem/doc/user/node12.html   (5661 words)

  
 The Self-Consistent Field Method - Potential Energy Surfaces
The self-consistent field method is an iterative method that involves selecting an approximate Hamiltonian, solving the Schrödinger equation to obtain a more accurate set of orbitals, and then solving the Schrödinger equation again with theses until the results converge.
The wavefunctions are written as antisymmetrised products of spin-orbitals (equations (7.5) and (7.6), where SD denotes that the wavefunction is written as a Slater determinant (see Levine[7])) in order to satisfy the Pauli principle, since the Hartree method does not ordinarily account for spin.
The molecular wavefunction is again written as a linear combination of the configuration state functions, varying the coefficients and also the forms of the molecular orbitals.
www.chm.bris.ac.uk /webprojects2002/grant/webcomp/scf.html   (1077 words)

  
 Citebase - Spinodal Decomposition in a Binary Polymer Mixture: Dynamic Self Consistent Field Theory and Monte Carlo ...
On a mean field level we approach this problem with two methods: a dynamical extension of the self consistent field theory for Gaussian chains, with the density variables evolving in time, and the method of the external potential dynamics where the effective external fields are propagated in time.
The results obtained through self consistent field calculations and Monte Carlo simulations can be compared because the time, length, and temperature scales are mapped onto each other through the diffusion constant, the chain extension, and the energy of mixing.
Including fluctuations in the self consistent field calculations leads to a shorter time span of spinodal behaviour and a reduction of the relaxation rate for smaller wave vectors and prevents the relaxation rate from becoming negative for larger values of the wave vector.
www.citebase.org /cgi-bin/citations?id=oai:arXiv.org:cond-mat/0108058   (704 words)

  
 Energy Citations Database (ECD) - Energy and Energy-Related Bibliographic Citations
A self-consistent field theory is discussed in terms of the principle of least action, field equations, and the continuity condition.
Positronium and pair annihilationcreation process are presented in terms of field equation solutions and the energy and momentum of positronium in the annihilation state.
The Lamb shift and the field equation linearizations of the hydrogen spectrum are discussed.
www.osti.gov /energycitations/product.biblio.jsp?osti_id=4795447   (204 words)

  
 Citebase - Self consistent proteomic field theory of stochastic gene switches
Self consistent proteomic field theory of stochastic gene switches
Authors: Walczak, Aleksandra M. Sasai, Masaki; Wolynes, Peter G. We present a self-consistent field approximation to the problem of the genetic switch composed of two mutually repressing/activating genes.
It proves to be a a very powertwo gene switches, all of which are exactly solvable within ful tool that allows for the consideration, of all but one, the SCPF approximation.
www.citebase.org /cgi-bin/citations?id=oai:arXiv.org:q-bio/0407041   (8538 words)

  
 Approximations to Self-Consistent Field Molecular Wavefunctions -- Halgren and Lipscomb 69 (3): 652 -- Proceedings of ...   (Site not responding. Last check: 2007-10-20)
Approximations to Self-Consistent Field Molecular Wavefunctions -- Halgren and Lipscomb 69 (3): 652 -- Proceedings of the National Academy of Sciences
Unparameterized and parameterized versions are outlined of a new method for approximating self-consistent field wavefunctions from first principles at the minimum basis set level for complex molecules containing hydrogen and first-row atoms.
The Hartree-Fock self-consistent field equations for closed-shell molecules are solved, retaining all one-electron integrals, and approximating the two-electron Coulomb integrals, hybrid integrals, and exchange integrals of the form (i
www.pnas.org /cgi/content/abstract/69/3/652   (163 words)

  
 Self Consistent Field Theory: Quantum Chemistry
SCF - Self-Consistent Field (University of Sheffield) - Short Text.
Self Consistent Field Theory - Potential Energy Surface and the Hamiltonian, Electron Density, Orbital Equation, Energy Expression, Basis sets and the Self Consistent Equations, Density Functional Theory.
Semiclassical self-consistent-field perturbation theory for the hydrogen atom in a magnetic field.
www.infochembio.ethz.ch /links/en/theochem_qc_scf.html   (142 words)

  
 ipedia.com: Self-consistent field method Article   (Site not responding. Last check: 2007-10-20)
works which give detailed account, in alphabetical order, of whole field of human knowledge, or of some particular section in it.
online internet encyclopedia web site which gives detailed account of whole field of human knowledge.
Calculations of this type are normally performed on supercomputers, to date only powerful enough to predict properties of small molecules.
www.ipedia.com /self_consistent_field_method.html   (164 words)

  
 Gordon Publications   (Site not responding. Last check: 2007-10-20)
Tamura and M.S. Gordon, "Multi-configurational SCF study of the SiC (001) surface", J. Chem.
Kudo and M.S. Gordon, "Ab initio Study of the Catalytic Reactivity of Titanosilsesquioxanes and Titanosiloxanes", J. Phys.
Nakano, K. Hirao and M.S. Gordon, "Analytic Energy Gradients for Multiconfigurational Self-Consistent Field Second-Order Quasidegenerate Perturbation Theory (MC-QDPT)", J. Chem.
www.msg.ameslab.gov /Group/GroupPubs.html   (7240 words)

  
 3.2 SCF -- A Self-Consistent Field Program
It is possible to calculate the HF energy once we have calculated the integrals using the
The basis label and type give an impression of the possible molecular orbital that will be obtained in the SCF calculation.
keyword (with zero (0) on the next line) with cause the electric field gradients at each atomic center to be calculated and displayed.
vergil.chemistry.gatech.edu /manuals/molcas5/tutorials/node8.html   (1269 words)

  
 Numerical Solution of Polymer Self-Consistent Field Theory   (Site not responding. Last check: 2007-10-20)
We propose efficient pseudospectral numerical schemes for solving the self-consistent, mean-field equations for inhomogeneous polymers.
The relaxation schemes are further embedded in a multilevel strategy resulting in a method that can cut down the computational cost by an order of magnitude.
Three illustrative problems are used to test the numerical methods: (i) the problem of finding the mean chemical potential field for a prescribed inhomogeneous density of homopolymers; (ii) an incompressible melt blend of two chemically distinct homopolymers; and (iii) an incompressible melt of AB diblock copolymers.
epubs.siam.org /sam-bin/dbq/article/60133   (175 words)

  
 SCF - Self-Consistent Field (Approximation)   (Site not responding. Last check: 2007-10-20)
This can be done at a variety of levels of approximation each with a variety of computing resource requirements.
The Self Consistent Field wavefunction is as it's name suggests iterated to self consistency.
was appropriate we will have the SCF approximation to the groud state.
www.shef.ac.uk /~ch1mg/dict/node58.html   (260 words)

  
 Publications
"Computational self-consistent field theory for correlated electrons," 1996 Joint Meeting of the American Physical Society and the American Association of Physics Teachers, Indianapolis, IN, 2-5 May 1996.
"Renormalization group acceleration of self-consistent field solutions: 2D Hubbard model," C.-H. Pao and N.E. Bickers, 1994 March Meeting of the American Physical Society, Pittsburgh, 21-25 March 1994.
"Basis set studies for SCF calculation of two-particle correlation functions and eigenvalues," N.E. Bickers and G. Esirgen, 1996 March Meeting of the American Physical Society, St. Louis, 18-22 March 1996.
physics.usc.edu /Faculty/Bickers/Publications.html   (629 words)

  
 TRP - Liquid Molding - Estimating - Self-Consistent Field Model   (Site not responding. Last check: 2007-10-20)
TRP - Liquid Molding - Estimating - Self-Consistent Field Model
The self-consistent field model is a little more sophisticated than the simple rule of mixtures.
The composite's behavior is approximated by a single fiber embedded in a material which has the properties of the bulk composite.
islnotes.cps.msu.edu /trp/back/est_self.html   (99 words)

  
 Find in a Library: Self-consistent field : theory and applications
Find in a Library: Self-consistent field : theory and applications
Publisher: Amsterdam ; New York : Elsevier New York, NY, U.S.A. : Distributors for the United States and Canada, Elsevier Science Pub.
WorldCat is provided by OCLC Online Computer Library Center, Inc. on behalf of its member libraries.
worldcatlibraries.org /wcpa/ow/ca4e1707af92dd9fa19afeb4da09e526.html   (61 words)

  
 Skolnick Group Publications   (Site not responding. Last check: 2007-10-20)
Reva, A. Finkelstein, J. Skolnick, A self-consistent field optimization approach to build energetically and geometrically correct lattice models of proteins
Ortiz, A. Kolinski, J. Skolnick, Nativelike topology assembly of small proteins using predicted restraints in Monte Carlo folding simulations.
Reva, D. Rykunov, A. Finkelstein, J. Skolnick, Optimization of protein structure on lattices using a self-consistent field approach
www.bioinformatics.buffalo.edu /current_buffalo/skolnick/publications.html   (5054 words)

  
 Daivd (Qiang) Wang's Publication List
"Charge Inversion by Flexible Polyelectrolytes on Flat Surfaces from Self-Consistent Field Calculations"
"Strong Charge Inversion and Layer-by-Layer Assembly of Flexible Polyelectrolytes from Self-Consistent Field Calculations"
"Self-Consistent Field Calculations of Polyelectrolytes on Flat Surfaces"
lamar.colostate.edu /~qwang/publications.htm   (593 words)

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