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130626  eng 
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a 9789048128532

100 
1 

a Zaleśny, Robert
e [editor]

245 
0 
0 
a LinearScaling Techniques in Computational Chemistry and Physics
h Elektronische Ressource
b Methods and Applications
c edited by Robert Zaleśny, Manthos G. Papadopoulos, Paul G. Mezey, Jerzy Leszczynski

250 


a 1st ed. 2011

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a Dordrecht
b Springer Netherlands
c 2011, 2011

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a XX, 516 p
b online resource

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0 

a Including chapters on: Linear scaling second order Møller Plesset perturbation theory  Divideandconquer approaches to quantum chemistry: Theory and implementation  Mathematical formulation of the fragment molecular orbital method  Linear scaling for metallic systems by the KorringaKohnRostoker multiplescattering method  Density matrix methods in linear scaling electronic structure theory  Methods for HartreeFock and density functional theory electronic structure calculations with linearly scaling processor time and memory usage  Some thoughts on the scope of the linear scaling selfconsistent field electrnic structure methods  The linear scaling semiempirical localSCF method and the finite LMO approximation  Molecular Tailoring: an Art of the Possible for Ab Initio Treatment of Large Molecules and Molecular Clusters  Local approximations for an efficient treatment of electron correlation and electron excitations in molecules

653 


a Chemistry, Physical and theoretical

653 


a Theoretical Chemistry

653 


a Mathematical physics

653 


a Theoretical, Mathematical and Computational Physics

700 
1 

a Papadopoulos, Manthos G.
e [editor]

700 
1 

a Mezey, Paul G.
e [editor]

700 
1 

a Leszczynski, Jerzy
e [editor]

041 
0 
7 
a eng
2 ISO 6392

989 


b Springer
a Springer eBooks 2005

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0 

a Challenges and Advances in Computational Chemistry and Physics

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5 
0 
a 10.1007/9789048128532

856 
4 
0 
u https://doi.org/10.1007/9789048128532?nosfx=y
x Verlag
3 Volltext

082 
0 

a 541.2

520 


a Computational chemistry methods have become increasingly important in recent years, as manifested by their rapidly extending applications in a large number of diverse fields. The everincreasing size of the systems one wants to study leads to the development and application of methods, which provide satisfactory answers at a manageable computational cost. An important variety of computational techniques for large systems are represented by the linearscaling techniques, that is, by methods where the computational cost scales linearly with the size of the system. This monograph is a collection of chapters, which report the stateoftheart developments and applications of many important classes of linearscaling methods. LinearScaling Techniques in Computational Chemistry and Physics: Methods and Applications serves as a handbook for theoreticians who are involved in the development of new and efficient computational methods as well as for scientists who use the tools of computational chemistry and physics in their research
