Methods of electronic structure calculation

A completely different, yet efficient, and alternative approach to the electronic ground state total energy of a given system is provided by Density Functional Theory (DFT).62 The main idea behind DFT is that the energy 

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Semiempirical Methods of Electronic Structure Calculation G. A. Segal, Ed., Plenum, New York (1977). 

Methods of Electronic-Structure Calculations From Molecules to Solids Michael Springborg... 

O.K. Andersen, O. Jepsen, and G. Krier, in Methods of Electronic Structure Calculations, World Scientific, (1994)... 

P. Vargas, Methods of Electronic Structure Calculations, 147 (Proceedings of the Miniworkshop on Methods on Electronic Structure Calculations, Trieste, 1992). 

Messmer, R. P. (1977) in Semi-empirical Methods of Electronic Structure Calculation Part B (ed. Segal, G. A.) Plenum Press, New York. 

Reviews (a) Connolly JWD (1977). In Segal GA (ed) Semiempirical methods of electronic structure calculations part A techniques. Plenum, New York, (b) Johnson KH (1973) Adv Quantum Chem 7 143... 

Springborg, M., Methods of Electronic-Structure Calculations, John Wiley and Sons, Chichester, England,... 

Gerald A. Segal, Semiempirical Methods of Electronic Structure Calculation, Pt. A Techniques, in Modern Theoretical Chemistry, Vol. 7, Plenum, New York, 1977. Mark A. Ratner, John R. Sabin, and Samuel B. Trickey, Applications of Model Hamiltonians to the Electron Dynamics of Organic Charge Transfer Salts in Uncertainty Princ. Found. Quantum Mech., William Charles Price and Seymour S. Chissick, Eds., Wiley, Chichester, 1977. 

After an introduction to methods of electronic structure calculations, we review how recent trends translate into the description of magnetic nanostructures. Among the considered structures are nanowires, small particles, surfaces and interfaces, and multilayers, and emphasis is on magnetic properties such as moment and magnetization, interatomic exchange, and anisotropy. 

Malrieu JP (1977) Semi-empirical methods of electronic structure calculation. In Schaefer III HF(ed) Modem theoretical chemistry, vol 7, Chapt. 3. Plenum Press, NY, pp 69-104... 

As described briefly in Chapter 3, a promising new method of electronic structure calculation utilizing combined molecular-dynamics and density-functional theory has recently been developed by Car and Pari-nello (1985). This approach has recently been applied to cristobalite, yielding equilibrium lattice constants within 1% of experiment (Allan and Teter, 1987), as shown in Table 7.2. New oxygen nonlocal pseudopotentials were also an important part of this study. Such a method is a substantial advance upon density-functional pseudopotential band theory, since it can be efficiently applied both to amorphous systems and to systems at finite temperature. 

Segal GA, ed. Semiempirical Methods of Electronic Structure Calculation Part A. Techniques Part B. Applications. New York Plenum, 1977. 

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