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Chemical applications of density-functional theory : developed from a symposium sponsored by the Division of Physical Chemistry and the Division of Computers in Chemistry at the 209th National Meeting of the American Chemical Society, Anaheim, California, April 2-6, 1995

Author: Brian B LairdRichard B RossTom ZieglerAmerican Chemical Society. Division of Physical Chemistry.American Chemical Society. Division of Computers in Chemistry.All authors
Publisher: Washington, DC : American Chemical Society, 1996.
Series: ACS symposium series, 629.
Edition/Format:   eBook : Document : Conference publication : EnglishView all editions and formats
Summary:

This text combines the two applications of density-functional theory, electronic structure and statistical mechanics, in one forum. It discusses how density-functional theory is used by quantum  Read more...

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Genre/Form: Electronic books
Conference papers and proceedings
Congresses
Additional Physical Format: Print version:
Chemical applications of density-functional theory.
Washington, DC : American Chemical Society, 1996
(DLC) 96014753
(OCoLC)34548965
Material Type: Conference publication, Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Brian B Laird; Richard B Ross; Tom Ziegler; American Chemical Society. Division of Physical Chemistry.; American Chemical Society. Division of Computers in Chemistry.; American Chemical Society. Meeting
ISBN: 9780841215788 0841215782
OCLC Number: 434863507
Description: 1 online resource (x, 478 pages) : illustrations.
Contents: Density-functional methods in chemistry : an overview / Brian B. Laird, Richard B. Ross, and Tom Ziegler --
Effective one-electron potential in the Kohn-Sham molecular orbital theory / Evert Jan Baerends, Oleg V. Gritsenko, and Robert van Leeuwen --
Conventional quantum chemical correlation energy versus density-functional correlation energy / E.K.U. Gross, M. Petersilka, and T. Grabo --
Ab initio molecular dynamics with the projector augmented wave method / Peter E. Blöchl, Peter Margl, and Karlheinz Schwarz --
A Gaussian implementation of Yang's divide-and-conquer density-functional theory approach / Alain St-Amant --
Direct ab initio dynamics methods for calculating thermal rates of polyatomic reactions / Thanh N. Truong, Wendell T. Duncan, and Robert L. Bell --
Comparison of local, nonlocal, and hybrid density functionals using vibrational absorption and circular dichroism spectroscopy / P.J. Stephens, F.J. Devlin, C.S. Ashvar, K.L. Bak, P.R. Taylor, and M.J. Frisch --
Polymers and muffin-tin orbitals / Michael Springborg, Catia Arcangeli, Karla Schmidt, and Heiko Meider --
Structures and interaction energies of mixed dimers of NH₃, H₂O, and HF by Hartree-Fock, Møller-Plesset, and density-functional methodologies / Carlos P. Sosa, John E. Carpenter, and Juan J. Novoa --
Free energy perturbation calculations within quantum mechanical methodologies / Robert V. Stanton, Steven L. Dixon, and Kenneth M. Merz, Jr. --
Analytic second derivatives of molecular energies : density-functional implementation of perturbations due to nuclear displacements / Heiko Jacobsen, Attila Bérces, David P. Swerhone, and Tom Ziegler --
Decay of correlations in bulk fluids and at interfaces : a density-functional perspective / R. Evans and R.J.F. Leote de Carvalho --
Expanded density functionals / J.K. Percus --
Geometrically based density-functional theory for confined fluids of asymmetric ("complex") molecules / Yaakov Rosenfeld --
Density-functional theory for nonuniform polyatomic fluids / E. Kierlik, S. Phan, and M.L. Rosinberg --
A density-functional approach to investigation of solid-fluid interfacial properties / D.W.M. Marr and A.P. Gast --
Inhomogeneous rotational isomeric state polyethylene and alkane systems / John D. McCoy and Shyamal K. Nath --
Density functionals for polymers at surfaces / William E. McMullen --
Weighted density approximation for polymer melts / Arun Yethiraj --
Density-functional theory of quantum freezing and the helium isotopes / Steven W. Rick, John D. McCoy, and A.D.J. Haymet --
Freezing of colloidal simple fluids / C.F. Tejero --
Density-functional theory from [h-bar] = 0 to 1 : recent classical and quantum applications to aluminum siting in zeolites and the freezing of simple fluids / Shepard Smithline --
The calculation of NMR parameters by density-functional theory : an approach based on gauge including atomic orbitals / Georg Schreckenbach, Ross M. Dickson, Yosadara Ruiz-Morales, and Tom Ziegler --
Hybrid Hartree-Fock density-functional theory functionals : the adiabatic connection method / Jon Baker, Max Muir, Jan Andzelm, and Andrew Scheiner --
Copper corrosion mechanisms of organopolysulfides / Anne M. Chaka, John Harris, and Xiao-Ping Li --
A fast density-functional method for chemistry / Xiao-Ping Li, Jan Andzelm, John Harris, and Anne M. Chaka --
Density-functional calculations of radicals and diradicals / Myong H. Lim, Sharon E. Worthington, Frederic J. Dulles, and Christopher J. Cramer --
Density-functional approaches for molecular and materials design / E. Wimmer --
Density-functional theory studies on beryllium metal fragments of 81, 87, and 93 atoms / Richard B. Ross, C. William Kern, Shaoping Tang, and Arthur J. Freeman --
Local and gradient-corrected density functionals / John P. Perdew, Kieron Burke, and Matthias Ernzerhof.
Series Title: ACS symposium series, 629.
Responsibility: Brian B. Laird, editor, Richard B. Ross, editor, Tom Ziegler, editor.

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