Holdings: Development of an accurate and efficient PNO-based local coupled cluster method

Development of an accurate and efficient PNO-based local coupled cluster method:

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Bibliographic Details
Main Author:	Schwilk, Max (Author)
Format:	Thesis Book
Language:	English
Published:	Stuttgart 2019
Subjects:	Hochschulschrift
Online Access:	Inhaltsverzeichnis Inhaltsverzeichnis
Physical Description:	xvi, 184 Seiten Illustrationen, Diagramme 21 cm

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MARC


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adam_text	CONTENTS 1 INDICES, ACRONYMS, AND ABBREVIATIONS 1 2 ABSTRACT 5 3 ZUSAMMENFASSUNG 7 4 INTRODUCTION 9 5 THEORETICAL BACKGROUND 17 5.1 CREATION AND ANNIHILATION OPERATORS ............................................................. 17 5.2 TIME-INDEPENDENT WICK * S THEOREM ............................................................. 19 5.3 DEFINITION OF A FIXED REFERENCE STATE ............................................................. 20 5.4 GENERALIZED TIME-INDEPENDENT WICK * S THEOREM ........................................... 21 5.5 DIAGRAMMATIC NOTATION ................................................................................ 22 5.6 CHARACTERISTICS OF THE COUPLED CLUSTER METHOD ........................................... 25 5.7 MPLLER-PLESSET PERTURBATION THEORY (MPPT) .............................................. 28 5.8 THE LINK BETWEEN COUPLED CLUSTER AND MPPT .............................................. 31 5.9 THE COUPLED CLUSTER RESIDUAL EQUATIONS ....................................................... 32 6 LOCAL PAIR NATURAL ORBITALS BASED COUPLED CLUSTER 39 6.1 BENCHMARK SYSTEMS ....................................................................................... 39 6.2 BASIS SETS FOR ACCURATE COUPLED CLUSTER METHODS ............................................ 46 XIII XIV CONTENTS 6.3 LOCAL OCCUPIED AND VIRTUAL ORBITALS ................................................................. 49 6.3.1 LOCALIZED OCCUPIED ORBITALS .......................................................... 50 6.3.2 PROJECTED ATOMIC ORBITALS (PAOS) ................................................. 50 6.3.3 PAIR NATURAL ORBITALS (PNOS) .......................................................... 53 6.3.4 ORBITAL SPECIFIC VIRTUALS (OSVS) .................................................... 55 6.4 CLOSED SHELL COUPLED CLUSTER WITH LOCAL ORBITALS ........................................ 56 6.5 DOMAIN APPROXIMATIONS AND DOMAIN CORRECTIONS ........................................ 64 6.6 THE PNO-LCCSD RESIDUAL EQUATIONS IN ALGEBRAIC NOTATION .......................... 72 6.7 PAIR APPROXIMATIONS ...................................................................................... 75 6.7.1 VERY DISTANT PAIR AND DISTANT PAIR APPROXIMATIONS ......................... 77 6.7.2 WEAK, CLOSE, AND STRONG PAIR APPROXIMATIONS ............................... 82 6.8 LOCAL DENSITY FITTING AND INTEGRAL TRANSFORMATIONS ..................................... 94 6.9 PROJECTION APPROXIMATIONS ............................................................................. 98 6.10 LOCAL PNO-BASED FL 2 CONTRIBUTIONS ............................................................. 106 6.10.1 LOCAL FL2-SPECIFIC PAIR APPROXIMATIONS .......................................... 113 6.10.2 LOCAL FL2-SPECIFIC DOMAIN APPROXIMATIONS .................................. 115 6.11 LOCAL PNO-BASED PERTURBATIVE TRIPLES CORRECTION .......................................... 116 6.12 LOCAL COUPLED CLUSTER AND MANY-BODY INTERACTIONS ....................................... 118 6.13 SOLVING OF THE RESIDUAL EQUATIONS ................................................................... 121 6.14 PARALLEL IMPLEMENTATION .................................................................................. 123 6.15 PERFORMANCE AND SCALABILITY ............................................................................ 125 6.15.1 GENERAL COMPUTATIONAL COST ................................................................ 125 6.15.2 SCALING WITH MOLECULAR SIZE ............................................................. 128 6.15.3 SCALING WITH THE NUMBER OF PROCESSORS ............................................. 130 7 BENCHMARK APPLICATIONS 133 7.1 FH TEST SET ....................................................................................................... 133 CONTENTS XV 7.2 ISOMERIZATION ENERGIES .................................................................................. 134 7.3 INTERMOLECULAR INTERACTIONS ............................................................................ 138 7.4 REACTIONS INVOLVING LARGE MOLECULES ............................................................. 143 7.4.1 LOCAL ERRORS OF PNO-LCCSD ............................................................. 143 7.4.2 LOCAL ERRORS OF PNO-LCCSD-F12 .................................................... 143 7.5 SMOOTH POTENTIAL ENERGY SURFACES ................................................................... 150 8 SUMMARY 157 BIBLIOGRAPHY 161
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spelling	Schwilk, Max Verfasser (DE-588)1191839354 aut Development of an accurate and efficient PNO-based local coupled cluster method presented by Max Schwilk Stuttgart 2019 xvi, 184 Seiten Illustrationen, Diagramme 21 cm txt rdacontent n rdamedia nc rdacarrier Dissertation University of Stuttgart 2018 (DE-588)4113937-9 Hochschulschrift gnd-content Universität Stuttgart (DE-588)36186-0 dgg B:DE-101 application/pdf https://d-nb.info/1200164180/04 Inhaltsverzeichnis DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=031853386&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis
spellingShingle	Schwilk, Max Development of an accurate and efficient PNO-based local coupled cluster method
subject_GND	(DE-588)4113937-9
title	Development of an accurate and efficient PNO-based local coupled cluster method
title_auth	Development of an accurate and efficient PNO-based local coupled cluster method
title_exact_search	Development of an accurate and efficient PNO-based local coupled cluster method
title_full	Development of an accurate and efficient PNO-based local coupled cluster method presented by Max Schwilk
title_fullStr	Development of an accurate and efficient PNO-based local coupled cluster method presented by Max Schwilk
title_full_unstemmed	Development of an accurate and efficient PNO-based local coupled cluster method presented by Max Schwilk
title_short	Development of an accurate and efficient PNO-based local coupled cluster method
title_sort	development of an accurate and efficient pno based local coupled cluster method
topic_facet	Hochschulschrift
url	https://d-nb.info/1200164180/04 http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=031853386&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA
work_keys_str_mv	AT schwilkmax developmentofanaccurateandefficientpnobasedlocalcoupledclustermethod AT universitatstuttgart developmentofanaccurateandefficientpnobasedlocalcoupledclustermethod

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