Electronic structure methods linear scaling

X.-P. Li, R. W. Nunes, and D. Vanderbilt, Density-matrix electronic-structure method linear system-size scaling. Phys. Rev. B 47, 10891 (1993). 

Goedecker S 1999 Linear scaling electronic structure methods Rev. Mod. Phys. 71 1085... 

Goedecker, S., 1999, Linear Scaling Electronic Structure Methods , Rev. Mod. Phys., 71, 1085. 

In this section, we briefly discuss some of the electronic structure methods which have been used in the calculations of the PE functions which are discussed in the following sections. There are variety of ab initio electronic structure methods which can be used for the calculation of the PE surface of the electronic ground state. Most widely used are Hartree-Fock (HF) based methods. In this approach, the electronic wavefunction of a closed-shell system is described by a determinant composed of restricted one-electron spin orbitals. The unrestricted HF (UHF) method can handle also open-shell electronic systems. The limitation of HF based methods is that they do not account for electron correlation effects. For the electronic ground state of closed-shell systems, electron correlation effects can be accounted for relatively easily by second-order Mpller-Plesset perturbation theory (MP2). In modern implementations of MP2, linear scaling with the size of the system has been achieved. It is thus possible to treat quite large molecules and clusters at this level of theory. 

Khandogin J, DM York (2004) Quantum descriptors for biological macromolecules from linear-scaling electronic structure methods. Proteins 56 (4) 724-737... 

Goedecker, S., and Scuseria, G. E. (2003], Linear scaling electronic structure methods in chemistry and physics, IEEE Comput. Sci. Eng. 5, 14-21. 

S. Goedecker, G. E. Scuseria. Linear Scaling Electronic Structure Methods in Chemistry and Physics. Comp. Sci. Engin., 5(4) (2003) 14-21. 

Electronic Structure Method with Linear System-Size Scaling. 

Local electron-correlation methods are ab-initio wavefunction-based electronic-structure methods that exploit the short-range nature of dynamic correlation effects and in this way allow linear scaling 0 N) in the electron-correlation calculations [128,129,131-135] to be attained. 0 N) methods are applied to the treatment of extended molecular systems at a very high level of accuracy and rehabihty as CPU time, memory and disk requirements scale hneaily with increasing molecular size N. 

Keywords Fractional occupation number Many-body perturbation theory Laplace-transformed Mpller-Plesset perturbation Linear-scaling electronic structure method... 

AMI Combined Quantum Mechanical and Molecular Mechanical Potentials Combined Quantum Mechanics and Molecular Mechanics Approaches to Chemical and Biochemical Reactivity Hybrid Methods Hybrid Quantum Mechanical/Molecular Mechanical (QM/MM) Methods Linear Scaling Methods for Electronic Structure Calculations Mixed Quantum-Classical Methods MNDO MNDO/d Parameterization of Semiempirical MO Methods PM3 Quantum Mechanical/Molecular Mechanical (QM/MM) Coupled Potentials Quantum Mechanics/Molecular Mechanics (QM/MM) Semiempirical Methods Integrals and Scaling. 

Electronic-structure Method with Linear System-size Scaling. 

Gain G 2000 Large-scale electronic structure calculations using linear scaling methods Status Solidi B 217 231... 

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