04179nam 2200625 i 45000010014000000030005000140050017000190060019000360070015000550080041000700100017001110200030001280200025001580280015001830350025001980350022002230400040002450500027002850720023003120720023003350720023003580720023003810820021004041000030004252450244004552640150006993000028008493360021008773370026008983380032009244900025009565040051009815050135010325060072011675201514012395300037027535380036027905380047028265880054028736500026029276500047029536500049030006500063030496500071031126530025031836530022032086530030032306530027032606530022032877000034033097100064033437760053034078300027034608560066034879781611975802SIAM20190406190106.0m o d cr |||||||||||190402s2019 pau ob 001 0 eng d a 2019010547 a9781611975802qelectronic z9781611975796qprint51aSL04bSIAM a(CaBNVSL)thg00978689 a(OCoLC)1089259150 aCaBNVSLbengerdacCaBNVSLdCaBNVSL 4aQC176.8.E4bL55 2019eb 7aMAT0410002bisacsh 7aSCI0570002bisacsh 7aSCI0400002bisacsh 7aSCI0130702bisacsh04a530.4/1101512231 aLin, Lin,d1985-eauthor.12aA mathematical introduction to electronic structure theory :biterative solution of symmetric quasi-definite linear systems /cLin Lin (University of California, Berkeley, California), Jianfeng Lu (Duke University, Durham, North Carolina). 1aPhiladelphia, Pennsylvania :bSociety for Industrial and Applied Mathematics (SIAM, 3600 Market Street, Floor 6, Philadelphia, PA 19104),c[2019] a1 PDF (vii, 127 pages). atext2rdacontent aelectronic2isbdmedia aonline resource2rdacarrier1 aSIAM spotlights ;v4 aIncludes bibliographical references and index.0 aBasic theory of quantum mechanics -- Density functional theory : formulation and algorithms -- Linear response theory -- Appendix. aRestricted to subscribers or individual electronic text purchasers.3 aBased on first principle quantum mechanics, electronic structure theory is widely used in physics, chemistry, materials science, and related fields and has recently received increasing research attention in applied and computational mathematics. This book provides a self-contained, mathematically oriented introduction to the subject and its associated algorithms and analysis. It will help applied mathematics students and researchers with minimal background in physics understand the basics of electronic structure theory and prepare them to conduct research in this area. A Mathematical Introduction to Electronic Structure Theory begins with an elementary introduction of quantum mechanics, including the uncertainty principle and the Hartree-Fock theory, which is considered the starting point of modern electronic structure theory. The authors then provide an in-depth discussion of two carefully selected topics that are directly related to several aspects of modern electronic structure calculations: density matrix based algorithms and linear response theory. Chapter 2 introduces the Kohn-Sham density functional theory with a focus on the density matrix based numerical algorithms, and Chapter 3 introduces linear response theory, which provides a unified viewpoint of several important phenomena in physics and numerics. An understanding of these topics will prepare readers for more advanced topics in this field. The book concludes with the random phase approximation to the correlation energy. aAlso available in print version. aMode of access: World Wide Web. aSystem requirements: Adobe Acrobat Reader. aDescription based on title page of print version. 0aElectronic structure. 7aMATHEMATICS / Numerical Analysis.2bisacsh 7aSCIENCE / Physics / Quantum Theory.2bisacsh 7aSCIENCE / Physics / Mathematical & Computational.2bisacsh 7aSCIENCE / Chemistry / Computational & Molecular Modeling.2bisacsh aElectronic structure aQuantum mechanics aDensity functional theory aLinear response theory aNumerical methods1 aLu, Jianfeng,d1983-eauthor.2 aSociety for Industrial and Applied Mathematics,epublisher.08iPrint version:w(DLC) 2019005297z9781611975796 0aSIAM spotlights ;v04.403SIAMuhttps://epubs.siam.org/doi/book/10.1137/1.9781611975802