Andersen

Theories based on the solution to integral equations for the pair correlation fiinctions are now well developed and widely employed in numerical and analytic studies of simple fluids [6]. Furtlier improvements for simple fluids would require better approximations for the bridge fiinctions B(r). It has been suggested that these fiinctions can be scaled to the same fiinctional fomi for different potentials. The extension of integral equation theories to molecular fluids was first accomplished by Chandler and Andersen [30] through the introduction of the site-site direct correlation fiinction c r) between atoms in each molecule and a site-site Omstein-Zemike relation called the reference interaction site... 

A very successfiil first-order perturbation theory is due to Weeks, Chandler and Andersen pair potential u r) is divided into a reference part u r) and a perturbation w r)... 

Chandler D and Andersen H C 1972 Optimized cluster expansions for classical fluids II. Theory of molecular liquids J. Chem. Phys. 57 1930... 

Andersen H C and Chandler D 1970 Mode expansion in equilibrium statistical mechanics I. General theory and application to electron gas J. Chem. Phys. 53 547... 

Andersen H C and Chandler D 1971 Mode expansion in equilibrium statistical mechanics III. 

Chandler D, Weeks J D and Andersen H C 1983 The van der Waals picture of liquids, solids and phase transformations Science 220 787... 

Neumark D M, Lykke K R, Andersen T and Lineberger W C 1985 infrared spectrum and autodetachment dynamics of NH- J. Chem. Phys. 83 4364-73... 

The LMTO method [58, 79] can be considered to be the linear version of the KKR teclmique. According to official LMTO historians, the method has now reached its third generation [79] the first starting with Andersen in 1975 [58], the second connnonly known as TB-LMTO. In the LMTO approach, the wavefimction is expanded in a basis of so-called muffin-tin orbitals. These orbitals are adapted to the potential by constmcting them from solutions of the radial Scln-ddinger equation so as to fomi a minimal basis set. Interstitial properties are represented by Hankel fiinctions, which means that, in contrast to the LAPW teclmique, the orbitals are localized in real space. The small basis set makes the method fast computationally, yet at the same time it restricts the accuracy. The localization of the basis fiinctions diminishes the quality of the description of the wavefimction in die interstitial region. 

Anisimov V i, Zaanen J and Andersen O K 1991 Band theory and Mott insuiators Hubbard U instead of Stoner / Phys. Rev. B 44 943... 

Gunnarsson O, Andersen O K, Jepsen O and Zaanen J 1989 Density-funotionai oaiouiation of the parameters in the Anderson modei Appiioation to Mn in CdTePhys. Rev. B 39 1708-22... 

Andersen O K 1975 Linear methods in band theory Phys. Rev. B 12 3060... 

Methfessel M, Rodriguez C O and Andersen O K 1989 Fast full-potential calculations with a converged basis of atom-centered linear muffIn-tIn orbitals structural and dynamic properties of silicon Phys. Rev. B 40 2009-12... 

Andersen H C 1983 RATTLE a velocity version of the SHAKE algorithm for molecular dynamics calculations J. Comput. Phys. 52 24-34... 

Andersen H C 1980 Molecular dynamics simulations at constant pressure and/or temperature J. Chem. 

Swope W C and Andersen H C 1995 A computer simulation method for the calculation of chemical potentials of liquids and solids using the bicanonical ensemble J. Chem. Phys. f02 2851-63... 

H. C. Andersen. Rattle A velocity version of the Shake algorithm for molecular dynamics calculations. J. Comp. Phys., 52 24-34, 1983. 

C. C. McOsker, J. R. PoUack, andj. A. Andersen, in L. H. Harrison, ed.. Management of Erina Infections Royal Society of Medicine International Congress and Symposium Series No. 154, Royal Society of Medicine Service Limited, London, 1989. 

K. Andersen, Comprehensive Organic Chemistry, Vol. 3, Peigamon Press, Oxford, U.K., 1979, p. 363. 

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