{"product_id":"molecular-electronic-structure-theory-paperback","title":"Molecular Electronic-Structure Theory - Paperback","description":"\u003cp\u003eby \u003cb\u003eTrygve Helgaker\u003c\/b\u003e (Author), \u003cb\u003ePoul Jorgensen\u003c\/b\u003e (Author), \u003cb\u003eJeppe Olsen\u003c\/b\u003e (Author)\u003c\/p\u003e\u003cp\u003eSpätestens seit der Entwicklung leistungsfähiger Computerprogramme interessieren sich auch Nichtspezialisten für die theoretischen Grundlagen quantenchemischer Berechnungen. Dieses Buch bietet einen umfassenden, modernen Überblick über die zweite Quantisierung, Wellenfunktionen, Basissätze und Integrale; alle gängigen Verfahren werden berücksichtigt (Hartree-Fock-Theorie, CI, MCSCF, Coupled Clusters, Störungstheorie). Ausführlich diskutiert wird auch die Kalibration der Methoden. (03\/00)\u003c\/p\u003e\u003ch3\u003eBack Jacket\u003c\/h3\u003e\u003cp\u003e\u003c\/p\u003e\u003cp\u003e\u003ci\u003eAb initio\u003c\/i\u003e quantum chemistry has emerged as an important tool in chemical research and is applied to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods.\u003c\/p\u003e \u003cp\u003eThis is the first comprehensive up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: \u003c\/p\u003e \u003cul\u003e \u003cli\u003eSecond quantization with spin adaptation\u003c\/li\u003e \u003cli\u003eGaussian basis sets and molecular-integral evaluation\u003c\/li\u003e \u003cli\u003eHartree-Fock theory\u003c\/li\u003e \u003cli\u003eConfiguration-interaction and multi-configurational self-consistent theory\u003c\/li\u003e \u003cli\u003eCoupled-cluster theory for ground and excited states\u003c\/li\u003e \u003cli\u003ePerturbation theory for single- and multi-configuration states\u003c\/li\u003e \u003cli\u003eLinear-scaling techniques and the fast multiple method\u003c\/li\u003e \u003cli\u003eExplicitly correlated wave functions\u003c\/li\u003e \u003cli\u003eBasis-set convergence and extrapolation\u003c\/li\u003e \u003cli\u003eCalibration and benchmarking of computational methods, with applications to molecular equilibrium structures, atomization energies and reaction enthalpies.\u003c\/li\u003e \u003c\/ul\u003e \u003cp\u003e\u003ci\u003eMolecular Electronic-Structure\u003c\/i\u003e Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions.\u003c\/p\u003e \u003cp\u003eThis book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of \u003ci\u003eab initio\u003c\/i\u003e molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.\u003c\/p\u003e\u003ch3\u003eAuthor Biography\u003c\/h3\u003e\u003cp\u003e\u003c\/p\u003e\u003cp\u003e\u003cstrong\u003eTrygve Helgaker\u003c\/strong\u003e, Department of Chemistry, University of Oslo, Norway. \u003c\/p\u003e\u003cp\u003e\u003cstrong\u003ePoul Jorgensen\u003c\/strong\u003e and \u003cstrong\u003eJeppe Olsen\u003c\/strong\u003e Department of Chemistry, University of Aarhus, Denmark.\u003c\/p\u003e\u003cdiv\u003e\n\u003cstrong\u003eNumber of Pages:\u003c\/strong\u003e 944\u003c\/div\u003e\u003cdiv\u003e\n\u003cstrong\u003eDimensions:\u003c\/strong\u003e 2.1 x 9.7 x 7.4 IN\u003c\/div\u003e\u003cdiv\u003e\n\u003cstrong\u003ePublication Date:\u003c\/strong\u003e February 18, 2013\u003c\/div\u003e","brand":"Books by splitShops","offers":[{"title":"Default Title","offer_id":47447764205746,"sku":"9781118531471","price":162.65,"currency_code":"USD","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0770\/3891\/1666\/files\/7ada333b90b622cab3a0a8035a01e5f4.webp?v=1778745342","url":"https:\/\/box.dadyminds.org\/products\/molecular-electronic-structure-theory-paperback","provider":"DADYMINDS BOX","version":"1.0","type":"link"}