Modern density functional theory: a tool for chemistry
Gespeichert in:
| Format: | Buch |
|---|---|
| Sprache: | English |
| Veröffentlicht: |
Amsterdam u.a.
Elsevier
1995
|
| Schriftenreihe: | Theoretical and computational chemistry
2 |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | XI, 405 S. graph. Darst. |
| ISBN: | 0444821716 |
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Datensatz im Suchindex
| _version_ | 1804124789999140864 |
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| adam_text | THEORETICAL AND COMPUTATIONAL CHEMISTRY MODERN DENSITY FUNCTIONAL THEORY
A TOOL FOR CHEMISTRY EDITED BY J.M. SEMINARIO P. POLITZER DEPARTMENT OF
CHEMISTRY UNIVERSITY OF NEW ORLEANS NEW ORLEANS, LA 70148, USA 1995
ELSEVIER AMSTERDAM * LAUSANNE * NEW YORK * OXFORD * SHANNON * TOKYO VII
TABLE OF CONTENTS CHAPTER 1. AN INTRODUCTION TO DENSITY FUNCTIONAL
THEORY IN CHEMISTRY, JORGE M. SEMINARIO 1 1. INTRODUCTION 1 2. FORMALISM
3 2.1. THE SCHROEDINGER EQUATION 3 2.2. HIGHLY-ACCURATE SOLUTIONS OF THE
SCHROEDINGER EQUATION 5 2.3. STANDARD AB INITIO TECHNIQUES 8 2.4. THE
HOHENBERG-KOHN THEOREMS AND THE KOHN-SHAM PROCEDURE 11 2.5. FUNCTIONALS
15 2.6. THE ADIABATIC CONNECTION METHOD 23 3. SUMMARY 25 CHAPTER 2.
SEMILOCAL DENSITY FUNCTIONALS FOR EXCHANGE AND CORRELATION: THEORY AND
APPLICATIONS, KIERON BURKE, JOHN P. PERDEW AND MELLEVY 29 1.
INTRODUCTION 29 1.1. THE KOHN-SHAM EQUATIONS 29 1.2. HOOKE SATOM 31 1.3.
NOTATION AND ORGANIZATION 32 2. SOME EXACT CONDITIONS SATISFIED BY ALL
ELECTRONIC SYSTEMS 33 2.1. EXCHANGE-CORRELATION HOLE 33 2.2. EXACT
CONDITIONS ON THE EXCHANGE-CORRELATION HOLE 35 2.3. SCALING RELATIONS 37
2.4. WAVEVECTOR ANALYSIS 39 3. LOCAL AND SEMILOCAL APPROXIMATIONS 40
3.1. LOCAL SPIN DENSITY APPROXIMATION 40 3.2. GENERALIZED GRADIENT
APPROXIMATIONS 42 4. RECENT PROGRESS IN UNDERSTANDING EXACT CONDITIONS
52 4.1. A SLIGHT FORMAL IMPROVEMENT ON PW91 52 4.2. CONVEXITY
CONSTRAINT: A SEVERE TEST AT LOW DENSITY 53 4.3. IS THE LSD
APPROXIMATION EXACT LOCALLY ? 54 4.4. IS THE EXTENDED CUSP CONDITION
UNIVERSAL? 59 5. APPLICATIONS OF GGA S 64 5.1. ATOMS 64 5.2. MOLECULES
66 5.3. CLUSTERS AND SURFACES 68 5.4. SOLIDS 69 6. CONCLUDING REMARKS
AND PROSPECTS 70 VUEI CHAPTER 3. THE LOCAL-SCALING VERSION OF DENSITY
FUNCTIONAL THEORY: A PRACTICAL METHOD FOR RIGOROUS CALCULATIONS OF MANY-
ELECTRON SYSTEMS, EDUARDO V. LUDENA, EUGENE S. KRYACHKO, TOSHIKATSU
KOGA, ROBERTO LOPEZ-BOADA, JUERGEN HINZE, JORGE MALDONADO AND EIMER
VALDERRAMA 75 1. INTRODUCTION 75 2. THEORETICAL FOUNDATIONS OF THE
LOCAL-SCALING VERSION OF DENSITY FUNCTIONAL THEORY 77 2.1. THE
IV-REPRESENTABILITY PROBLEM FOR THE REDUCED 2-MATRIX 77 2.2. FUNCTIONAL
V-REPRESENTABILITY AND THE HOHENBERG- KOHN FORMALISM 79 2.3. THE MANY TO
ONE CORRESPONDENCE BETWEEN WAVEFUNCTIONS AND DENSITIES 80 2.4.
FUNCTIONAL N-REPRESENTABILITY AND THE LEVY VARIATIONAL PRINCIPLE 81 2.5.
THE CONCEPT OF ORBIT AND ITS IMPORTANCE IN THE REFORMULATION OF THE
VARIATIONAL PRINCIPLE 84 2.6. LOCAL-SCALING TRANSFORMATIONS AND THE
RIGOROUS DEFINITION OF THE CONCEPT OF ORBIT 85 2.7. PROOF OF THE
PROPOSITION A V CN 88 2.8. EXPLICIT CONSTRUCTION OF THE ENERGY DENSITY
FUNCTIONAL WITHIN AN ORBIT 89 2.9. THE SYMMETRY OF THE WAVEFUNCTION AND
THE CORRESPONDING SYMMETRY OF THE ENERGY DENSITY FUNCTIONAL 91 2.10. THE
TREATMENTOFEXCITED STATES 91 3. INTRA-ORBIT AND INTER-ORBIT OPTIMIZATION
SCHEMES 93 3.1. INTRA-ORBIT OPTIMIZATION 93 3.2. INTER-ORBIT
OPTIMIZATION 102 4. DENSITY-CONSTRAINED VARIATION OF THE KINETIC ENERGY
IN THE CONTEXT OF THE LOCAL-SCALING VERSION OF DENSITY FUNCTIONAL THEORY
105 5. APPLICATIONS 108 5.1. CALCULATION OF THE ENERGY AND WAVEFUNCTION
FOR THE BERYLLIUM ATOM AT THE HARTREE-FOCK LEVEL IN THE CONTEXT OF
LOCAL-SCALING TRANSFORMATIONS 109 5.2. NON-VARIATIONAL CALCULATIONS FOR
SIMPLE CONFIGURATION INTERACTION WAVEFUNCTIONS FOR BERYLLIUM 113 5.3.
VARIATIONAL CALCULATIONS FOR SIMPLE CONFIGURATION INTERACTION
WAVEFUNCTIONS FOR BERYLLIUM 116 5.4. DETERMINATION OF KOHN-SHAM ORBITALS
AND POTENTIALS FOR BERYLLIUM BY MEANS OF LOCAL SCALING TRANSFORMATIONS
117 5.5. CALCULATION OF THE EXCITED STATE 2 1 S FOR THE HELIUM ATOM 120
IX CHAPTER 4. TOWARDS A PRACTICAL ALGORITHM FOR LARGE MOLECULE
CALCULATIONS, ZHONGXIANG ZHOU 125 1. INTRODUCTION 125 2. THEORY 126 2.1.
KOHN-SHAM THEORY 127 2.2. DIVIDE-AND-CONQUER METHOD 128 3. COMPUTATIONAL
DETAILS 136 4. PROTECTION WEIGHTS 138 5. FERMI FUNCTION 139 6. BASISSETS
144 7. EXAMPLES AND SCALING 144 8. CONCLUSION 147 CHAPTER 5. SYMMETRY
AND DENSITY-FUNCTIONAL EXCHANGE AND CORRELATION, BRETT I. DUNLAP 151 1.
INTRODUCTION 151 2. SYMMETRY AS A COMPUTATIONAL TOOL 153 3. BROKEN
SYMMETRY 157 4. HIGH-MAGNETIC-MOMENT ICOSAHEDRAL CLUSTERS 160 5.
CONCLUSIONS 165 CHAPTER 6. DEVELOPMENT, IMPLEMENTATION AND APPLICATIONS
OF EFFICIENT METHODOLOGIES FOR DENSITY FUNCTIONAL CALCULATIONS, BENNY G.
JOHNSON 169 1. INTRODUCTION 169 1.1. HARTREE-FOCK THEORY 170 1.2.
DENSITY FUNCTIONAL THEORY 173 1.3. CURRENT KOHN-SHAM COMPUTATIONAL
METHODOLOGIES ....176 2. IMPLEMENTATION 181 2.1. THE STANDARD QUADRATURE
GRID 182 2.2. EXCHANGE-CORRELATION ENERGY AND POTENTIAL MATRIX 186 2.3.
FIRST DERIVATIVES OF THE EXCHANGE-CORRELATION ENERGY ... 193 2.4. SECOND
DERIVATIVES OF THE EXCHANGE-CORRELATION ENERGY 196 3. APPLICATIONS 203
3.1. MOLECULAR PROPERTIES 203 3.2. REACTION BARRIERS OF RADICAL HYDROGEN
ABSTRACTIONS 208 3.3. RELATIVE STABILITIES OF SMALL CARBON CLUSTER
ISOMERS 213 4. FUTURE DIRECTIONS 215 CHAPTER 7. DMOL, A STANDARD TOOL
FOR DENSITY FUNCTIONAL CALCULATIONS: REVIEW AND ADVANCES, B. DELLEY 221
1. INTRODUCTION 221 2. REVIEW OF METHODOLOGY 222 2.1. INTEGRATION 223
2.2. ELECTROSTATIC POTENTIAL 227 X 2.3. BASIS SETS 229 2.4. TOTAL ENERGY
AND DERIVATIVES 231 3. GRADIENT-DEPENDENT DENSITY FUNCTIONALS 223 4.
SYMMETRY AND PERIODIC BOUNDARY CONDITIONS 235 5. FRACTIONAL OCCUPATIONS
236 6. APPLICATION TO SILICON QUANTUM DOTS, WIRES AND SLABS 238 7.
APPLICATION TO SOME CARBONYL COMPLEXES 241 7.1. MOLECULAR STRUCTURES 241
7.2. METAL-CARBONYL BONDING ENERGIES 241 7.3. VIBRATIONAL FREQUENCIES
244 8. CONCLUSIONS 249 CHAPTER 8. CONSTRAINED OPTIMIZATION PROCEDURE FOR
FINDING TRANSITION STATES AND REACTION PATHWAYS IN THE FRAMEWORK OF
GAUSSIAN BASED DENSITY FUNCTIONAL METHOD: THE CASE OF ISOMERIZATION
REACTIONS, Y. ABASHKIN, N. RUSSO, E. SICILIA AND M. TOSCANO 255 1.
INTRODUCTION 255 2. METHOD 257 2.1. TRANSITION STATES SEARCH PROCEDURE
257 2.2. BASIC THEORY OF LCGTO-LSD METHOD 259 2.3. COMPUTATIONAL DETAILS
263 3. RESULTS AND DISCUSSION , 263 3.1. CYANIDE-ISOCYANIDE ACID
ISOMERIZATION 264 3.2. ISOMERIZATION OF METHYLCYANIDE TO
METHYLISOCYANIDE ..265 3.3. DIAZENE ISOMERIZATION 267 3.4. TRANS-CIS
ISOMERIZATION OF HYDROXYMETHYLENE AND FORMALDEHYDE FORMATION 267 3.5.
CH3COO RADICAL ISOMERIZATION 269 4. CONCLUSIONS 270 CHAPTER 9. THE
CALCULATION OF NMR AND ESR SPECTROSCOPY PARAMETERS USING DENSITY
FUNCTIONAL THEORY, VLADIMIR G. MALKIN, OLGA L. MALKINA, LEIF A.ERIKSSON
AND DENNIS R. SALAHUB .... 273 1. INTRODUCTION 273 2. THEORY OF MAGNETIC
RESONANCE PARAMETERS 275 3. CALCULATION OF SECOND-ORDER PROPERTIES IN
KOHN-SHAM DENSITY FUNCTIONAL THEORY 279 3.1. FINITE PERTURBATION THEORY
AND COUPLED DENSITY FUNCTIONAL THEORY APPROACHES 279 3.2.
SUM-OVER-STATES DENSITY FUNCTIONAL PERTURBATION THEORY 281 4. GAUSSIAN
(DEMON) IMPLEMENTATION AND COMPUTATIONAL DETAILS 285 5. NMR PARAMETERS
287 5.1. NMR SHIELDING TENSOR CALCULATIONS 287 XI 5.2. NUCLEAR SPIN-SPIN
COUPLING CONSTANT CALCULATIONS 296 5.3. NMR SHIELDING CONSTANTS AND
NUCLEAR SPIN-SPIN COUPLING CONSTANTS FOR A MODEL DIPEPTIDE 307 6. ESR
PARAMETERS 313 6.1. THEORY OF ESR HYPERFINE TENSOR CALCULATIONS 313 6.2.
THE HYPERFINE STRUCTURES OF MOLECULES 315 6.3. HYPERFINE STRUCTURE
CALCULATIONS FOR GEOMETRY DETERMINATION 324 6.4. EFFECTS OF INTERACTIONS
BETWEEN A RADICAL AND A MATRIX 331 7. CONCLUDING REMARKS 337 CHAPTER 10.
DENSITY FUNCTIONAL THEORY AND TRANSITION METAL OXIDES, EWABROCLAWIK 349
1. INTRODUCTION 349 2. BRIEF RESUME OF DENSITY FUNCTIONAL THEORY 350 3.
TRANSITION METAL OXIDE DIATOMICS AS THE QUALITY GAUGE FOR EXPERIMENT AND
THEORY 352 4. GROUND STATE PROPERTIES OF TRANSITION METAL OXIDES 355 5.
SPECTROSCOPY OF VO AND MOO 362 5.1. VO MOLECULE 362 5.2. MOO MOLECULE
365 6. CONCLUSIONS 368 CHAPTER 11. DENSITY FUNCTIONAL STUDIES OF
DECOMPOSITION PROCESSES OF ENERGETIC MOLECULES, PETER POLITZER, JORGE M.
SEMINARIO AND M. EDWARD GRICE 371 1. INTRODUCTION 371 2. POSSIBLE
DECOMPOSITION STEPS OF SOME NITRAMINES 372 3. SENSITIVITIES OF
HETEROCYCLIC NITRO DERIVATIVES 375 4. CONCLUSIONS 379 CHAPTER 12.
DENSITY FUNCTIONAL THEORY: FURTHER APPLICATIONS, PERLA B. BALBUENA AND
JORGE M. SEMINARIO 383 1. INTRODUCTION 383 2. THEOREMS OF EXISTENCE AND
VARIATIONAL PRINCIPLES 383 3. APPLICATIONS OF QUANTUM DENSITY FUNCTIONAL
THEORY 384 4. NUCLEAR AND PARTICLE PHYSICS APPLICATIONS OF DFT 389 5.
DENSITY FUNCTIONAL THEORY IN CLASSICAL FLUIDS 391 6. SUMMARY 398 INDEX
403
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| id | DE-604.BV010366674 |
| illustrated | Illustrated |
| indexdate | 2024-07-09T17:51:15Z |
| institution | BVB |
| isbn | 0444821716 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-006901153 |
| oclc_num | 31753587 |
| open_access_boolean | |
| owner | DE-355 DE-BY-UBR DE-11 DE-188 |
| owner_facet | DE-355 DE-BY-UBR DE-11 DE-188 |
| physical | XI, 405 S. graph. Darst. |
| publishDate | 1995 |
| publishDateSearch | 1995 |
| publishDateSort | 1995 |
| publisher | Elsevier |
| record_format | marc |
| series | Theoretical and computational chemistry |
| series2 | Theoretical and computational chemistry |
| spelling | Modern density functional theory a tool for chemistry ed. by J. M. Seminario ... Amsterdam u.a. Elsevier 1995 XI, 405 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Theoretical and computational chemistry 2 Chimie quantique ram Density function theory gtt Fonctionnelles densité ram Structure électronique ram Density functionals Electronic structure Quantum chemistry Wellenfunktion (DE-588)4189547-2 gnd rswk-swf Hartree-Fock-Methode (DE-588)4137025-9 gnd rswk-swf Dichtefunktional (DE-588)4299394-5 gnd rswk-swf Energie (DE-588)4014692-3 gnd rswk-swf Berechnung (DE-588)4120997-7 gnd rswk-swf Spektroskopie (DE-588)4056138-0 gnd rswk-swf Dichte Stochastik (DE-588)4139581-5 gnd rswk-swf Mathematische Chemie (DE-588)4246882-6 gnd rswk-swf Molekül (DE-588)4039972-2 gnd rswk-swf Dichtefunktional (DE-588)4299394-5 s DE-604 Energie (DE-588)4014692-3 s 1\p DE-604 Berechnung (DE-588)4120997-7 s 2\p DE-604 Spektroskopie (DE-588)4056138-0 s 3\p DE-604 Mathematische Chemie (DE-588)4246882-6 s 4\p DE-604 Molekül (DE-588)4039972-2 s 5\p DE-604 Wellenfunktion (DE-588)4189547-2 s 6\p DE-604 Hartree-Fock-Methode (DE-588)4137025-9 s 7\p DE-604 Dichte Stochastik (DE-588)4139581-5 s 8\p DE-604 Seminario, Jorge M. Sonstige oth Theoretical and computational chemistry 2 (DE-604)BV010338492 2 GBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=006901153&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis 1\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk 2\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk 3\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk 4\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk 5\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk 6\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk 7\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk 8\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk |
| spellingShingle | Modern density functional theory a tool for chemistry Theoretical and computational chemistry Chimie quantique ram Density function theory gtt Fonctionnelles densité ram Structure électronique ram Density functionals Electronic structure Quantum chemistry Wellenfunktion (DE-588)4189547-2 gnd Hartree-Fock-Methode (DE-588)4137025-9 gnd Dichtefunktional (DE-588)4299394-5 gnd Energie (DE-588)4014692-3 gnd Berechnung (DE-588)4120997-7 gnd Spektroskopie (DE-588)4056138-0 gnd Dichte Stochastik (DE-588)4139581-5 gnd Mathematische Chemie (DE-588)4246882-6 gnd Molekül (DE-588)4039972-2 gnd |
| subject_GND | (DE-588)4189547-2 (DE-588)4137025-9 (DE-588)4299394-5 (DE-588)4014692-3 (DE-588)4120997-7 (DE-588)4056138-0 (DE-588)4139581-5 (DE-588)4246882-6 (DE-588)4039972-2 |
| title | Modern density functional theory a tool for chemistry |
| title_auth | Modern density functional theory a tool for chemistry |
| title_exact_search | Modern density functional theory a tool for chemistry |
| title_full | Modern density functional theory a tool for chemistry ed. by J. M. Seminario ... |
| title_fullStr | Modern density functional theory a tool for chemistry ed. by J. M. Seminario ... |
| title_full_unstemmed | Modern density functional theory a tool for chemistry ed. by J. M. Seminario ... |
| title_short | Modern density functional theory |
| title_sort | modern density functional theory a tool for chemistry |
| title_sub | a tool for chemistry |
| topic | Chimie quantique ram Density function theory gtt Fonctionnelles densité ram Structure électronique ram Density functionals Electronic structure Quantum chemistry Wellenfunktion (DE-588)4189547-2 gnd Hartree-Fock-Methode (DE-588)4137025-9 gnd Dichtefunktional (DE-588)4299394-5 gnd Energie (DE-588)4014692-3 gnd Berechnung (DE-588)4120997-7 gnd Spektroskopie (DE-588)4056138-0 gnd Dichte Stochastik (DE-588)4139581-5 gnd Mathematische Chemie (DE-588)4246882-6 gnd Molekül (DE-588)4039972-2 gnd |
| topic_facet | Chimie quantique Density function theory Fonctionnelles densité Structure électronique Density functionals Electronic structure Quantum chemistry Wellenfunktion Hartree-Fock-Methode Dichtefunktional Energie Berechnung Spektroskopie Dichte Stochastik Mathematische Chemie Molekül |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=006901153&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| volume_link | (DE-604)BV010338492 |
| work_keys_str_mv | AT seminariojorgem moderndensityfunctionaltheoryatoolforchemistry |