Recent developments and applications of modern density functional theory:
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| Format: | Buch |
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| Sprache: | English |
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Amsterdam [u.a.]
Elsevier
1996
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| Schriftenreihe: | Theoretical and computational chemistry
4 |
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| Beschreibung: | XXIV, 838 S. graph. Darst. |
| ISBN: | 0444824049 |
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| 245 | 1 | 0 | |a Recent developments and applications of modern density functional theory |c ed. by J. M. Seminario ... |
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| 490 | 1 | |a Theoretical and computational chemistry |v 4 | |
| 650 | 4 | |a Density functionals | |
| 650 | 4 | |a Electronic structure | |
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| adam_text | I * 1 THEORETICAL AND COMPUTATIONAL CHEMISTRY RECENT DEVELOPMENTS AND
APPLICATIONS OF MODERN DENSITY FUNCTIONAL THEORY EDITED BY J.M.
SEMINARIO DEPARTMENT OF CHEMISTRY UNIVERSITY OF NEW ORLEANS NEW ORLEANS,
LA 70148, USA 1996 ELSEVIER AMSTERDAM - LAUSANNE * NEW YORK - OXFORD -
SHANNON - TOKYO XI TABLE OF CONTENTS PARTI: BASICS 1 CHAPTER 1.
ELEMENTARY CONCEPTS IN DENSITY FUNCTIONAL THEORY 3 MEL LEVY 1.
INTRODUCTION 3 2. HOHENBERG-KOHN VARIATIONAL THEOREM 4 2.1.
CONSTRAINED-SEARCH PROOF OF THEOREM 5 2.2. FUNCTIONAL DERIVATIVE AND
EULER EQUATION 5 3. DERIVATION OF THE KOHN-SHAM THEORY 7 4. COORDINATE
SCALING 9 4.1. DEFINITION OF EXCHANGE AND CORRELATION 9 4.2. COORDINATE
SCALING REQUIREMENTS FOR E X [P] AND E C [P] ... 9 4.3. KINETIC AND
POTENTIAL CONTRIBUTIONS TO THE CORRELATION ENERGY 10 5. ADIABATIC
CONNECTION METHOD 11 5.1. DERIVATION OF ADIABATIC CONNECTION FORMULA 11
5.2. EXACT PROPERTIES OF THE ADIABATIC CONNECTION INTEGRAND 12 5.3.
EXACT CORRELATION TERM TO LINEAR APPROXIMATION IN ADIABATIC CONNECTION
METHOD 13 5.4. AN ANALYSIS OF THE ADIABATIC CONNECTION METHOD AND FUTURE
CONSIDERATIONS 15 5.5. GENERATING APPROXIMATIONS FOR V^ C 16 6. HYBRID
METHODS AS GENERALIZED KOHN-SHAM THEORIES 17 7. COORDINATE SCALING
PROOFS 19 7.1. SCALING DERIVATION OFT C AND V 20 7.2. DERIVATION V?[P]
= XV C [P IA ] 20 8. E XC FROM V XC BY LINE INTEGRATION THROUGH SCALING
PATH 21 9. CLOSING REMARKS 22 CHAPTER 2. EXPLICIT DENSITY FUNCTIONALS
FOR THE ENERGY BY MEANS OF PADE APPROXIMANTS TO LOCAL-SCALING
TRANSFORMATIONS 25 EDUARDO V. LUDENA, ROBERTO LOEPEZ-BOADA, RAMIRO PINO
1. INTRODUCTION 25 2. NON-CONSTRUCTIVE AND CONSTRUCTIVE APPROACHES TO
DENSITY FUNCTIONAL THEORY 27 2.1 THE THOMAS-FERMI MODEL AND THE
HEURISTIC STAGE 28 2.2 DENSITY MATRIX THEORY 28 2.3 THE HOHENBERG-KOHN
THEOREM AND THE FORMAL CONSTRUCTIVE STAGE 30 XLL 2.4 LEVY S CONSTRAINED
VARIATION AND THE IMPLICIT CONSTRUCTIVE STAGE 31 2.5 DOES THERE EXIST A
UNIVERSAL FUNCTIONAL FOR THE ENERGY? 32 3. EXPLICIT CONSTRUCTIVE DENSITY
FUNCTIONAL THEORY 33 3.1 DENSITY TRANSFORMATIONS AND THE EXPLICIT
CONSTRUCTIVE STAGE 33 3.2 DENSITY TRANSFORMATIONS IN DENSITY FUNCTIONAL
THEORY 33 3.3 RELATIONSHIP BETWEEN LOCAL-SCALING AND DENSITY
TRANSFORMATIONS 37 4. THE HARTREE-FOCK ENERGY AS AN EXPLICIT FUNCTIONAL
OF BOTH THE ONE-PARTICLE DENSITY AND THE LOCAL-SCALING TRANSFORMATION 38
4.1 THE KINETIC ENERGY AS A FUNCTIONAL OF THE ONE-PARTICLE DENSITY P(R)
AND OF THE TRANSFORMATION FUNCTION F([P];R) 40 4.2 THE EXCHANGE-ONLY
ENERGY AS A FUNCTIONAL OF THE ONE- PARTICLE DENSITY P(R) AND OF THE
TRANSFORMATION FUNCTION F([P];R) 43 5. THE HARTREE-FOCK ENERGY AS AN
EXPLICIT FUNCTIONAL OF THE ONE- PARTICLE DENSITY 46 5.1 AN ANALYTIC
REPRESENTATION OF THE LOCAL-SCALING TRANSFORMATION FUNCTION F([P];R) VIA
PADE APPROXIMANTS 47 5.2 A SIMPLE CHOICE OF ORBIT-GENERATING FUNCTIONS
48 5.3 THE KINETIC ENERGY AS AN EXPLICIT FUNCTIONAL OF P(R) 49 5.4 THE
EXCHANGE-ONLY ENERGY AS AN EXPLICIT FUNCTIONAL OF P(R) F.! 51 6. DENSITY
FUNCTIONALS FOR THE ELECTRON CORRELATION ENERGY 55 6.1 DENSITY-DEPENDENT
CORRELATION ENERGY FUNCTIONALS 58 CHAPTER3 INHOMOGENEOUS ELECTRON GAS:
TRANSCENDING SEMICLASSICAL THOMAS-FERMI-DIRAC METHOD 67 N. M. MARCH 1.
BACKGROUND 67 2. OFF-DIAGONAL DENSITY, OR DIRAC DENSITY MATRIX 69 2.1.
DIRAC DENSITY MATRIX FOR FREE ELECTRONS 70 2.2. EXACT THOMAS-FERMI
METHOD IN PERTURBATION THEORY... 71 3. VARIATIONAL BASIS OF ELECTRON
DENSITY THEORY 72 3.1. INTRODUCTION OF EXCHANGE 73 3.2. EXCHANGE ENERGY
IN TERMS OF DIRAC DENSITY MATRIX 74 3.3. CHEMICAL POTENTIAL EQUATION OF
THOMAS-FERMI-DIRAC THEORY: DIRAC-SLATER EXCHANGE POTENTIAL 73 4. SCALING
STRENGTH OF ELECTRON-ELECTRON INTERACTIONS 74 4.1. THOMAS-FERMI ENERGY
OF POSITIVE IONS 75 4.2. ELECTRON-ELECTRON SCALING WITH CONSTANT
ELECTRON DENSITY 75 XIII 4.2.1. THOMAS-FERMI-DIRAC GROUND-STATE ENERGY
76 4.2.2. LIMITING RESULTS FOR FUELL ELECTRON-ELECTRON INTERACTIONS (X =
L) AND FOR ELECTRON-ELECTRON INTERACTIONS SWITCHED OFF (X = 0) 77 5.
ADIABATIC CONNECTION FORMULA 77 5.1. TWO-POINT CONNECTION FORMULA
RE-EXAMINED 78 5.2. RELATION BETWEEN CORRELATION ENERGY E C [P] AND
DENSITY-FUNCTIONAL DEFINITION OF KINETIC CONTRIBUTION T C [P] 79 6.
DIFFERENTIAL VIRIAL THEOREM FOR NON-INTERACTING ELECTRONS MOVING IN
ONE-DIMENSION IN POTENTIAL ENERGY V(X) 80 6.1. EXACT FORCE EQUATION IN
ONE-DIMENSION FOR NON- INTERACTING FERMIONS 81 7. THREE-DIMENSIONAL
DIFFERENTIAL VIRIAL THEOREM AND FORCE EQUATION INCLUDING FUELL
ELECTRON-ELECTRON INTERACTIONS 82 7.1. EXTERNAL POTENTIAL AS LINE
INTEGRAL 82 8. DENSITY AMPLITUDE FOR INHOMOGENEOUS ELECTRON GAS 83 8.1.
EQUATION OF MOTION OF HARTREE-FOCK DENSITY MATRIX 84 8.2. EFFECTIVE
POTENTIAL IN DENSITY AMPLITUDE EQUATION 85 9. CORRELATION ENERGY IN
TERMS OF DENSITY MATRICES 87 9.1. CONSTRAINED SEARCH PROCEDURE 88 9.2.
DIRECT DETERMINATION OF SECOND-ORDER DENSITY MATRIX... 88 10.
APPROXIMATE CONSTRUCTION OF IDEMPOTENT FIRST-ORDER DENSITY MATRIX FROM
X-RAY DIFFRACTION EXPERIMENTS 89 10.1. MODEL DENSITY MATRICES
REPRODUCING HARTREE-FOCK ELECTRON DENSITY 89 11. SUMMARY AND FUTURE
DIRECTIONS 89 AI. PROPERTIES OF DENSITY MATRICES 91 A2. EXCHANGE
POTENTIAL FROM (PARTIAL) FUNCTIONAL DIFFERENTIATION IN INHOMOGENEOUS
ELECTRON GAS AT JELLIUM-TYPE METAL SURFACE 94 CHAPTER4. AN INTRODUCTION
TO HIGH-PRECISION COMPUTATIONAL METHODS FOR SIMPLE ATOMIC AND MOLECULAR
SYSTEMS 99 FRANK C. SANDERS 1. INTRODUCTION 99 2. COMPUTATIONAL METHODS
100 2.1. RITZ VARIATIONAL PRINCIPLE 101 2.2. LOWER BOUNDS 105 3.
PERTURBATION THEORY 106 3.1. VARIATIONAL PERTURBATION METHOD 108 3.2.
OTHER PROPERTIES VIA PERTURBATION THEORY 111 4. BASIS SETS 112 4.0.1.
THE HYDROGEN ATOM 112 4.1. SINGLE-ELECTRON BASIS 113 4.1.1. HARTREE-FOCK
ORBITALS 114 4.1.2. SLATER-TYPE ORBITALS 114 4.1.3. GAUSSIAN-TYPE
ORBITALS 115 XIV 4.1.4 STURMIAN BASIS 115 4.2. CONFIGURATION INTERACTION
115 4.3. CUSP CONDITIONS 117 4.4. CORRELATED BASIS 118 5. TWO-ELECTRON
ATOMS 119 5.1. THE GROUND STATE OF HELIUM 119 5.1.1. HYLLERAAS
COORDINATES 119 5.1.2. KINOSHITA VARIABLES 120 5.1.3. PERIMETRIE
COORDINATES 121 5.1.4 THE FOCK EXPANSION 122 5.1.5. EXPONENTIALLY
CORRELATED FUNCTIONS 123 5.1.6. DOUBLE BASIS METHOD 124 5.2. THE Z 1
EXPANSION 125 5.3. EXCITED STATES OF HELIUM 127 5.4. DOUBLY EXCITED
STATES 128 5.4.1. STABILIZATION 129 5.4.2. FESHBACH PROJECTION 130
5.4.3. SADDLE-POINT METHOD 131 5.4.4 COMPLEX SCALING METHOD 132 6.
THREE-ELECTRON ATOMS 134 6.1. THREE-ELECTRON INTEGRALS 135 6.2. THE
GROUND STATE OF LITHIUM 136 6.3. PERTURBATION METHODS 139 7. (SOMEWHAT
MORE) COMPLEX ATOMS 139 8. SIMPLE MOLECULES 141 9. CONCLUSION 143
CHAPTER 5 DENSITY FUNCTIONAL THEORY IN THE CLASSICAL DOMAIN 151 J. K.
PERCUS 1. INTRODUCTION . 151 1.1 CONTEXT 151 1.2 QUANTITIES OF INTEREST
152 2. SOME RANDOM POINTS OF ENTRY 153 2.1 WEAK CORRELATIONS 153 2.2
MORE FORMAL BACKGROUND 156 2.3 SHORT RANGE CORRELATIONS 158 2.4 MEAN
FIELD FORMAT 159 3. THE INTEGRAL EQUATION ROUTE 161 3.1 DIRECT EXPANSION
161 3.2 CLASSICAL INTEGRAL EQUATIONS AND THE MIXED SUBSTRATE FORMAT 164
3.3 SINGLET-PAIR CONSTRUCTION 167 4. EXACTLY SOLVABLE MODELS 171 4.1.
LATTICE GASES 172 4.2 A SCATTERING OF CONTINUUM MODELS 176 4.3 COUECTIVE
MODES AND EXPANDED DENSITY SPACE 180 4.4 MODEL INTERFACE 182 5.
QUASI-UNIFORM FLUIDS 183 XV 5.1 PROTOTYPES 184 5.2 EFFECTIVE LIQUID
THEORY 186 5.3 CONSTRAINED FLUIDS 188 6. UNRESTRICTED INHOMOGENEITY 192
6.1 WEIGHTED DENSITIES 192 6.2 LOCAL ASSOCIATION 194 6.3 TWO-PHASE
COEXISTENCE 197 PART II: FUNCTIONALS AND THEIR PROBLEMS 205 CHAPTER 6.
DENSITY FUNCTIONAL THEORY, THE EXCHANGE HOLE, AND THE MOLECULAR BOND 207
MATTHIAS ERNZERHOF, KIERON BURKE, AND JOHN P. PERDEW 1. INTRODUCTION 207
2. THE GROUND-STATE ENERGY AND ITS EXCHANGE COMPONENT 210 2.1. EXCHANGE
ENERGY 212 2.1.1. THE EXCHANGE HOLE 212 2.1.2. LOCAL DENSITY
APPROXIMATION TO THE EXCHANGE HOLE 214 2.1.3. EXCHANGE ENERGY IN TERMS
OF THE EXCHANGE HOLE , 217 2.1.4. THE LSD APPROXIMATION FOR THE EXCHANGE
CONTRIBUTION TO ATOMIZATION ENERGIES 219 2.2. IMPROVING THE MODEL FOR
THE EXCHANGE HOLE BY INCLUDING THE GRADIENT OF THE DENSITY 220 2.2.1.
THE GRADIENT EXPANSION OF THE EXCHANGE HOLE.220 2.2.2. THE EXCHANGE HOLE
IN THE GENERALIZED GRADIENT APPROXIMATION 223 2.2.3. CHANGE IN THE
SPHERICALLY- AND SYSTEM- AVERAGED HOLE UPON BREAKING OF THE BOND 225
2.2.4. THE PW91 APPROXIMATION FOR THE EXCHANGE CONTRIBUTION THE
ATOMIZATION ENERGIES 226 3. EXCHANGE-CORRELATION ENERGY AT FUELL COUPLING
STRENGTH 227 4. COUPLING-CONSTANT INTEGRATION 228 4.1. COUPLING-CONSTANT
AVERAGED EXCHANGE-CORRELATION ENERGIES 231 5. HYBRIDS OF HARTREE-FOCK
WITH DENSITY FUNCTIONAL THEORY 235 6. CONCLUSIONS 235 A. TECHNICAL
DETAILS OF THE CALCULATIONS 236 CHAPTER 7. NONLOCAL WEIGHTED DENSITY
APPROXIMATION TO EXCHANGE, CORRELATION AND KINETIC ENERGY IN DENSITY
FUNCTIONAL THEORY 239 J. A. ALONSO AND N. A. CORDERO 1. INTRODUCTION 239
2. EXCHANGE AND CORRELATION 240 2.1. EXCHANGE-CORRELATION ENERGY 240 XVI
2.2. EXCHANGE-CORRELATION POTENTIAL 240 3. THE WEIGHTED DENSITY
APPROXIMATION (WDA) 243 3.1. FORMALISM OF THE WEIGHTED DENSITY
APPROXIMATION 243 3.2. SPIN-POLARIZED WDA 244 3.3. SHELL PARTITIONING IN
ATOMS 245 3.4. THE MODEL OF GUNNARSON AND JONES FOR THE PAIR-CORRELATION
FUNCTION 247 4. BULKSOLIDS 247 5. SURFACE PROPERTIES 247 6. AN
ALTERNATIVE TO IMPROVE THE ASYMPTOTIC BEHAVIOR OF V XC 253 7. GROUND
STATE PROPERTIES OF METALLIC CLUSTERS WITHIN THE SPHERICAL JELLIUM MODEL
254 8. ELECTRONIC RESPONSE OF METAL CLUSTERS TO A STATIC ELECTRIC FIELD
. .258 9. DYNAMICAL RESPONSE 259 10. EFFECT OF STRUCTURAL CORRECTIONS
BEYOND THE JELLIUM MODEL 264 11. ATOMIC SYSTEMS 267 11.1. GROUND STATE
ENERGIES 267 11.2. INTERCONFIGURATIONAL ENERGIES 270 11.3. IONIZATION
POTENTIALS 274 11.4. ELECTRON AFFINITIES 275 11.5. MOLECULES 280 12.
KINETIC ENERGY 282 13. UNIFIED WDA METHOD FOR KINETIC AND EXCHANGE
ENERGIES 283 14. APPLICATION OF THE UNIFIED WDA METHOD TO ATOMS 284 15.
FURTHER APPLICATIONS AND POSSIBLE IMPROVEMENTS 288 CHAPTER8. GENERALIZED
GRADIENT APPROXIMATIONS TO DENSITY FUNCTIONAL THEORY: COMPARISON WITH
EXACT RESULTS 295 CLAUDIA FILIPPI, XAVIER GONZE, AND C. J. UMRIGAR 1.
INTRODUCTION 295 2. THEORETICAL BACKGROUND 297 3. PROPERTIES OF THE
EXACT DENSITY FUNCTIONAL 298 4. DETERMINATION OF ACCURATE DFT QUANTITIES
302 4.1. TWO-ELECTRON SYSTEMS 304 4.2. MANY-ELECTRON SYSTEMS 304 5.
SYSTEMS STUDIED AND CORRESPONDING DENSITIES 306 5.1. HARMONIUM 306 5.2.
HE ATOM 306 5.3. BE ATOM 308 6. A CLOSER LOOK AT EXISTING
APPROXIMATIONS: U XC , ) X AND V C 309 6.1. HARMONIUM 309 6.2. HE ATOM
311 6.3. BE AND NE ATOMS 311 7. LOCAL EXCHANGE ENERGY PER ELECTRON: X
313 8. COMPARISON OF THE COMPONENTS OF THE TOTAL ENERGY 315 XVII 9.
PROSPECTS 319 A. APPROXIMATE FUNCTIONAL FORMS OF E XC [P] 321 CHAPTER 9.
ON DEGENERACY, NEAR-DEGENERACY AND DENSITY FUNCTIONAL THEORY 327 A.
SAVIN 1. INTRODUCTION 327 2. A SHORT REVIEW OF DENSITY FUNCTIONAL THEORY
329 2.1. THE HOHENBERG-KOHN THEOREM 329 2.2. THE KOHN-SHAM FORMALISM 333
2.3. SPIN-DENSITY FUNCTIONALS 334 3. EXAMPLES 335 3.1. DEGENERACY IN
ATOMS 335 3.2. NEAR DEGENERACY IN THE BE SERIES 336 3.3. DISSOCIATION OF
IONIC MOLECULES: H* 337 3.4. SPIN DENSITY IN H 2 338 3.5. THE
ARBITRARINESS IN THE CORRELATION ENERGY DEFINITION: THE H2 MOLECULE AT
DISSOCIATION 339 3.6. N DEPENDENCE AND HE2 339 3.7. ATOMIC ENSEMBLES
FROM DISSOCIATION: B2, C2 340 3.8. SPIN-DENSITIES ANDM S IN O2 342 4.
REMEDIES 343 4.1. ENSEMBLES 343 4.2. GETTING AROUND THE SPIN-DENSITY
PROBLEM 346 4.3. TWO-BODY OPERATORS IN DENSITY FUNCTIONAL THEORY 348 5.
CONCLUSION 352 6. APPENDIX 353 6.1. TWO-ELECTRON INTEGRALS:
ERFC(|I.RI2)/RI2 353 6.2. DENSITY FUNCTIONALS FOR THE SHORT-RANGE
INTERACTION CO=ERF(RI2)/RI2 354 CHAPTER 10 A SIMPLE METHOD OF REMOVING
SPIN CONTAMINATION FROM UNRESTRICTED KOHN-SHAM DENSITY FUNCTIONAL
CALCULATIONS .359 ALEXANDER A. OVCHINNIKOV, CHARLES F. BENDER, AND JAN
K. LABANOWSKI 1. INTRODUCTION 359 2. COMPUTATIONAL APPROACH 360 3.
COMPUTER IMPLEMENTATION 363 4. METHYLENE RADICAL CH 2 369 5.
SINGLET-TRIPLET SPLITTING IN C2 MOLECULE 371 6. OXYGEN MOLECULE O2 371
7. OXYGEN DIMER (0 2 )2 374 8. MULTIPLET ENERGIES IN (0 2 )6 CLUSTER 379
9. CONCLUSIONS 386 XV111 PART III: APPROACHES AND METHODS 389 CHAPTER
11. TIME-DEPENDENT DENSITY FUNCTIONAL RESPONSE THEORY OF MOLECULAR
SYSTEMS: THEORY, COMPUTATIONAL METHODS, AND FUNCTIONALS 391 MARK E.
CASIDA 1. INTRODUCTION 391 2. FORMAL FOUNDATIONS 393 3. TIME-DEPENDENT
DENSITY-FUNCTIONAL RESPONSE THEORY 399 4. COMPUTATIONAL METHOD 402 4.1
SCF CALCULATIONS 403 4.2 POST-SCF CALCULATIONS 405 5 FUNCTIONALS 407 5.1
ILLUSTRATION OFTHETDLDA 407 5.2 LOCATION OF THE TD-DFRT IONIZATION
THRESHOLD 410 5.3 SURVEY OF APPROXIMATE FUNCTIONALS FOR TD-DFRT 415 5.4
EXACT EXCHANGE-ONLY COUPLING MATRIX EVALUATED IN THE KRIEGER-LI-IAFRATE
APPROXIMATION 421 6 HEURISTIC RELATIONSHIPS BETWEEN DFT AND HARTREE-FOCK
431 7 SOME CONCLUDING REMARKS 434 CHAPTER 12. ADVANCES IN METHODOLOGIES
FOR LINEAR-SCALING DENSITY FUNCTIONAL CALCULATIONS 441 BENNY G. JOHNSON,
CHRISTOPHER A. WHITE, QIMING ZHANG, BIN CHEN, RICHARD L. GRAHAM, PETER
M. W. GUI, AND MARTIN HEAD-GORDON 1. INTRODUCTION 441 2. COMPUTATIONAL
KOHN-SHAM DENSITY FUNCTIONAL THEORY 442 3. THE FAST MULTIPOLE METHOD 446
4. GENERALIZATION TO CONTINUOUS CHARGE DISTRIBUTIONS: THE CONTINUOUS
FAST MULTIPOLE METHOD 448 4.1. WELL-SEPARATEDNESS 448 4.2. PLACEMENT OF
DISTRIBUTIONS IN THE TREE STRUCTURE 449 4.3. UPWARD PASS 450 4.4.
DOWNWARD PASS 451 4.5. EVALUATION OF LONG-RANGE INTERACTIONS 451 4.6.
EVALUATION OF SHORT-RANGE INTERACTIONS 451 4.7 ERROR ANALYSIS 452 5.
PERFORMANCE OF THE CFMM 453 6. THE CFMM ON PARALLEL COMPUTERS 456 6.1.
PARALLELIZATION OF LONG-RANGE CFMM 457 6.2. PARALLELIZATION OF
SHORT-RANGE CFMM 457 7. PERFORMANCE OF THE PARALLEL CFMM 459 8. CLOSING
REMARKS 461 CHAPTER 13. A DIVIDE-AND-CONQUER IMPLEMENTATION OF THE
LINEAR COMBINATION OF GAUSSIAN-TYPE ORBITALS DENSITY FUNCTIONAL
(LCGTO-DF) METHOD 465 ALAIN ST-AMANT, SOR KOON GOH, AND ROGER T. GALLANT
XIX 1. INTRODUCTION 465 2. THE LCGTO-DF METHOD 466 2.1. SOLVING THE
KOHN-SHAM EQUATIONS 468 2.2. FITTING THE ELECTRONIC DENSITY 469 2.3.
FITTING THE EXCHANGE-CORRELATION TERMS 470 2.4. EVALUATING THE TOTAL
ENERGY 473 2.5. EVALUATING THE ENERGY GRADIENT 474 2.6. OTHER APPROACHES
475 3. DIVIDE-AND-CONQUER APPROACHES 478 3.1. DENSITY FORMULATION 478
3.2. DENSITY MATRIX FORMULATION 480 3.3. BUFFER ATOMS 481 4. THE
DIVIDE-AND-CONQUER LCGTO-DF METHOD 482 4.1. FITTING THE ELECTRONIC
DENSITY 483 4.2. FITTING THE EXCHANGE-CORRELATION TERMS 486 4.3.
CONSTRUCTING THE DENSITY 489 4.4. EXTENDED BUFFER ATOMS 490 5.
CONCLUSION 493 CHAPTER 14. THE DOUGLAS-KROLL-HESS APPROACH TO
RELATIVISTIC DENSITY FUNCTIONAL THEORY: METHODOLOGICAL ASPECTS AND
APPLICATIONS TO METAL COMPLEXES AND CLUSTERS 497 N. ROESCH, S. KRUEGER, M.
MAYER, AND V. A. NASLUZOV 1. INTRODUCTION 497 2. RELATIVISTIC DENSITY
FUNCTIONAL THEORY 500 2.1. RELATIVISTIC HAMILTONIANS AND THE
HOHENBERG-KOHN THEOREM 500 2.1.1. THE QED HAMILTONIAN 500 2.1.2. THE
FOUR-COMPONENT NO-PAIR HAMILTONIAN 502 2.1.3. THE TWO-COMPONENT NO-PAIR
HAMILTONIAN 504 2.2. THE RELATIVISTIC KOHN-SHAM EQUATIONS IN THE NO
SEA APPROXIMATION 504 2.3. RELATIVISTIC EXCHANGE-CORRELATION
FUNCTIONALS 507 3. SOLUTIONS OF THE DIRAC-KOHN-SHAM EQUATIONS 510 3.1.
THE HAMILTONIAN WITH FREE-PARTICLE PROJ ECTORS 511 3.2. THE PAULI AND
THE ZEROTH ORDER REGULAER APPROXIMATED (ZORA) HAMILTONIANS 513 3.3. THE
DOUGLAS-KROLL TRANSFORMATION 514 4. DENSITY FUNCTIONAL IMPLEMENTATION OF
THE DOUGLAS-KROLL-HESS SCHEME 515 4.1. THE LCGTO-DF METHOD 516 4.2. AN
EFFICIENT DOUGLAS-KROLL KOHN-SHAM HAMILTONIAN FOR MOLECULAR CALCULATIONS
517 4.3. EVALUATION OF THE RELATIVISTIC MATRIX ELEMENTS IN MOMENTUM
SPACE-THE DOUGLAS-KROLL-HESS SCHEME ...521 4.4. RELATIVISTIC ENERGY
GRADIENTS 522 XX 4.5. RESULTS OF BENCHMARK CALCULATIONS ON DIATOMICS IN
THE GGA TO DF THEORY 525 5. APPLICATIONS 525 5.1. METAL CLUSTERS 525
5.1.1. GOLD CLUSTERS 525 5.1.2. ALKALI-GOLD CLUSTERS 531 5.1.3. THE
SODIUM-LEAD CLUSTER NA 6 PB 534 5.2. METAL-LIGAND INTERACTIONS 536
5.2.1. MONONUCLEAR GOLD PHOSPHINE COMPLEXES 536 5.2.2. ELEMENT-CENTERED
GOLD CLUSTERS 538 5.2.3. OTHER GOLD CLUSTER COMPOUNDS 542 5.2.4.
MONOCARBONYLS OF NI, PD, AND PT 545 5.2.5. CARBONYL CLUSTER COMPOUNDS
547 5.3. ENDOHEDRAL CARBON CLUSTER COMPOUNDS 551 5.4. METAL COMPLEX
REACTIONS AND CATALYSIS 553 5.4.1. NITROGEN ACTIVATION BY MOLYBDENUM
AMIDE COMPLEXES 553 5.4.2. OXYGEN TRANSFER BY METAL COMPLEXES 556 6.
OUTLOOK 559 PAKT IV: APPLICATIONS 567 CHAPTER 15. ADSORPTION COMPLEXES
ON OXIDES: DENSITY FUNCTIONAL MODEL CLUSTER STUDIES 569 K. M. NEYMAN, G.
PACCHIONI, AND N. ROESCH 1. INTRODUCTION 569 2. METHOD AND COMPUTATIONAL
DETAILS 571 3. MGO AS AN EXAMPLE OF IONIC METAL OXIDE SUBSTRATES 574
3.1. SLAB STUDIES OF MGO(OOL) SURFACE 574 3.2. BONDING AND VIBRATIONS OF
ISOLATED CO PROBE MOLECULES ON MGO(OOL) 576 3.3. LATERAL INTERACTIONS
BETWEEN ADSORBED CO MOLECULES ON MGO(OOL) 580 3.4. CO ADSORPTION ON
SURFACE IRREGULARITIES OF MGO 583 3.5. CO MOLECULES ADSORBED AT
TRANSITION METAL IMPURITY SITES ON MGO(OOL) 587 3.6. CO ON MGO: A
COMPARISON OF HF AND DF RESULTS 589 4. INTERACTION OF PROBE MOLECULES
WITH BR0NSTED AND LEWIS ACID CENTRES OF ZEOLITES AND AI2O3 592 4.1. CO
AND N2 INTERACTIONS WITH ACID BRIDGING OH GROUPS IN ZEOLITES 592 4.2.
ACID STRENGTH OF THE BRIDGING OH GROUPS IN [AL]-,[GA]-, [FE]
-ISOMORPHOUSLY SUBSTITUTED ZEOLITES 594 4.3. CO ON STRONG AND MEDIUM
POWER AL 3+ LEWIS CENTRES IN OXIDES 596 5. METAL SPECIES ON OXIDE
SURFACES AND IN ZEOLITE CAVITIES 599 XXI 5.1. NI CLUSTERS DEPOSITED ON
AI2O3 599 5.2. NI AND CU CLUSTERS DEPOSITION ON MGO 603 5.3. PROTONATION
OF PALLADIUM CLUSTERS IN ZEOLITES 608 5.4. ATOMIC PALLADIUM IN MORDENITE
610 6. OUTLOOK 613 CHAPTER 16. DENSITY FUNCTIONAL THEORY AS A TOOL IN
STUDYING CATALYTIC PROCESSES 621 EWA BROCLAWIK, RAJAPPAN VETRIVEL, AND
AKIRA MIYAMOTO 1. INTRODUCTION 621 2. DENSITY FUNCTIONAL DESCRIPTION OF
THE ELECTRONIC STRUCTURE OF A CATALYTIC ACTIVE SITE 623 2.1. PRECIOUS
METALS AND THEIR OXIDES 623 2.2. METAL-EXCHANGED SITES IN ZEOLITES: GA-
AND IN- EXCHANGED ZSM-5 ZEOLITES 628 3. ADSORPTION OF HYDROCARBONS ON
METALLIC CENTERS ON THE CATALYST SURFACE 630 3.1. ADSORPTION OF A
METHANE ON PALLADIUM AND RHODIUM SITES 630 3.2. INTERACTION OF
HYDROCARBONS WITH THE GALLIUM SITE IN ZSM-5 ZEOLITES 633 4. PERFORMANCE
OF DENSITY FUNCTIONAL APPROACH IN DESCRIBING CATALYTIC REACTION
MECHANISMS: C-H BOND ACTIVATION AND DISSOCIATION 635 5. CONCLUDING
REMARKS 643 CHAPTER 17. DFT STUDY OF NICKEL: TOWARDS THE MD SIMULATION
OF THE NICKEL-WATERINTERFACE 649 PERLA B. BALBUENA AND JORGE M.
SEMINARIO 1. INTRODUCTION 649 2. DENSITY FUNCTIONAL THEORY 650 3.
METHODS 652 4. SMALL NI SYSTEMS 652 4.1. ATOMIC NICKEL 652 4.2. THE
NICKEL-WATER COMPLEX 656 5. MD SIMULATIONS 657 5.1. OVERVIEW OF THE
METHOD 657 5.2. DETAILS ON THE SIMULATIONS 658 6. ANALYSIS OF THE
NICKEL-WATER INTERFACE 659 6.1. SMALL CLUSTERS: NI 3 AND NI 4 659 6.2.
MEDIUM CLUSTERS: M7 AND NI22 663 7. CONCLUSIONS 675 CHAPTER 18.
SYSTEMATIC MODEL CHEMISTRIES BASED ON DENSITY FUNCTIONAL THEORY:
COMPARISON WITH TRADITIONAL MODELS AND WITH EXPERIMENT 679 MICHAEL J.
FRISCH, GARY W. TRUCKS, AND JAMES R. CHEESEMAN XX11 1. INTRODUCTION 679
2. GEOMETRIES AND ENERGIES 681 2.1 OPTIMIZED GEOMETRIES 681 2.2.
THERMOCHEMICAL RESULTS 684 2.3 USING DFT GEOMETRIES WITHIN COMPOUND
MODEL CHEMISTRIES 691 3. MOLECULAR AND VIBRATIONAL PROPERTIES 694 3.1
MOLECULAR PROPERTIES 694 3.2. VIBRATIONAL FREQUENCIES AND ZERO-POINT
ENERGIES 696 3.3 VIBRATIONAL CIRCULAR DICHROISM 687 3.4 NMR CHEMICAL
SHIFTS 698 4. IMPORTANCE AND CALIBRATION OF INTEGRATION GRIDS 701 4.1
ACCURACY 702 4.2. ROTATIONAL INVARIANCE 703 4.3 EXTENSIBILITY 703 5.
CONCLUSION 704 CHAPTER 19. COMPUTING TRANSITION STATE STRUCTURES WITH
DENSITY FUNCTIONAL THEORY METHODS 709 BRANKO S. JURSIC 1. INTRODUCTION
709 2. COMPUTATIONAL METHODOLOGY 709 3. EVALUATION OF REACTION BARRIERS
WITH DFT METHODS 710 3.1. COMPUTING TRANSITION STATES FOR PERICYCLIC
REACTIONS...710 3.1.1. RING OPENING-CLOSING FOR CYCLOBUTENE- BUTADIENE
ELECTROCYCLIZATION 710 3.1.2. [3,3] SIGMATROPIC SHIFTS 713 3.1.3. [1,5]
SIGMATROPIC SHIFTS 714 3.2. CYCLOADDITION REACTIONS 715 4.2.1. [4+2]
CYCLOADDITION (DIELS-ALDER) REACTIONS 715 3.3. PROTON ABSTRACTION AND
ADDITION REACTIONS 718 3.3.1. PROTON TRANSFER BETWEEN METHANE AND METHYL
RADICAL 719 3.3.2. TRICHLOROMETHYL RADICAL PROTON ABSTRACTION REACTIONS
719 3.3.3. HYDROGEN ABSTRACTION WITH THE FLUORINE RADICAL FROM HYDROGEN
MOLECULES 720 3.3.4. HYDROGEN ABSTRACTION WITH HYDROGEN AND HYDROXYL
RADICALS FROM HYDROGEN MOLECULES...720 3.3.5. ADDITION OF THE HYDROGEN
RADICAL TO ETHYLENE.. .723 3.4. ELIMINATION REACTIONS 725 3.4.1.
ELIMINATION OF HYDROGEN FROM FORMALDEHYDE...725 3.4.2. ELIMINATION OF
HYDROGEN FROM PROTONATED FORMALDEHYDE 726 3.4.3 SYN ELIMINATION REACTION
OF ORGANIC AMINE OXIDE AND SULFOXIDE 728 3.5. ISOMERIZATION REACTIONS
729 3.5.1. ISOMERIZATION OF ISOCYANIDE AND METHYLISOCYANIDE 729 XX111
3.5.2. PROTONATED CARBON MONOXIDE ISOMERIZATION 731 3.5.3.
METHYLPEROXIDE ISOMERIZATION 732 3.5.4 OXYWATER ISOMERIZATION 733 3.5.5
OXYWATER RADICAL CATION ISOMERIZATION 734 3.6 MULTIPLE PROTON TRANSFER
REACTIONS 735 3.6.1. MULTIPLE PROTON TRANSFER IN THE FORMIC ACID DIMER
735 4. CONCLUSION 736 CHAPTER 20. DENSITY FUNCTIONAL THEORY AS A TOOL
FOR THE PREDICTION OF THE PROPERTIES IN MOLECULES WITH BIOLOGICAL AND
PHARMACOLOGICAL SIGNIFICANCE 743 MARCELLA BEICASTRO, TIZIANA MARINO,
TZONKA MINEVA, NINO RUSSO, EMILIA SICILIA, AND MARIROSA TOSCANO 1.
INTRODUCTION 743 2. METHOD AND COMPUTATIONAL DETAILS 746 3. APPLICATIONS
749 3.1 STRUCTURE AND OXO-HYDROXY TAUTOMERISM OF 5- FLUOROURACIL 749
3.2. RELATIVE STABILITIES OF URACIL TAUTOMERS 752 3.3 STRUCTURE AND
CONFORMATIONAL BEHAVIOUR OF ACETYLCHOLINE 754 3.4 PROTON AFFINITIES OF
GLYCINE AND CYTOSINE 758 3.5 N-METHYLACETAMIDE 760 3.6. POTENTIAL ENERGY
SURFACE OF PEPTIDE BOND CLEAVAGE BY CARBOXYPEPTIDASE A 765 3.7
ZWITTERION-NEUTRAL EQUILIBRIUM OF GLYCINE 768 4. CONCLUSIONS 768 CHAPTER
21. DENSITY FUNCTIONAL THEORY CONCEPTS AND TECHNIQUES FOR STUDYING
MOLECULAR CHARGE DISTRIBUTIONS AND RELATED PROPERTIES 773 PAUL
GEERLINGS, FRANK DE PROSS, AND JAN M. L. MARTIN 1. INTRODUCTION 773 2.
DFT CONCEPTS AND THEIR USE IN THE STUDY OF MOLECULAR CHARGE
DISTRIBUTIONS 774 2.1. DENSITY-FUNCTIONAL THEORY BASED MOLECULAR
DESCRIPTORS 774 2.2. SANDERSON S ELECTRONEGATIVITY EQUALIZATION
PRINCIPLE: THE ROLE OF HARDNESS/SOFTNESS 776 2.3. A PARAMETER FREE
IMPLEMENTATION OF SANDERSON S ELECTRONEGATIVITY EQUALIZATION PRINCIPLE
780 2.3.1. ATOMIC RESOLUTION: THEORY AND APPLICATION TO DIATOMICS 781
2.3.2. FUNCTIONAL GROUP RESOLUTION (FIRST ORDER TREATMENT): ACIDITY OF
ALKYL ALCOHOLS 785 XX1V 2.3.3. AMINO ACID RESOLUTION (FIRST ORDER
TREATMENT): CHARGE DISTRIBUTIONS IN PEPTIDES AND PROTEINS 787 2.4.
INTERPRETATION OF CHARGE DISTRIBUTIONS WITH DFT BASED FUNCTIONAL GROUP
PROPERTIES: A CASE STUDY ON HALOGENATED ALCOHOLS AND SILANOLS 789 3. DFT
CALCULATIONS OF MOLECULAR CHARGE DISTRIBUTIONS AND PROPERTIES DERIVED
FROM IT 792 3.1. METHODOLOGY 792 3.2. APPLICATION TO ATOMIC POPULATIONS:
TESTING POPULATION ANALYSIS TECHNIQUES 794 3.3. DIPOLE MOMENTS AND
INFRARED INTENSITIES AS SENSITIVE PROBES FOR MOLECULAR CHARGE
DISTRIBUTIONS 798 3.4. THE MOLECULAR ELECTROSTATIC POTENTIAL AND THE
FUKUI FUNCTION: REACTIVITY DESCRIPTORS RELATED TO THE MOLECULAR CHARGE
DISTRIBUTION 800 3.4.1. INTRODUCTION 800 3.4.2. THE MOLECULAR
ELECTROSTATIC POTENTIAL 802 3.4.3. THE FUKUI FUNCTION 803 4. CONCLUSIONS
805 CHAPTER 22 DENSITY FUNCTIONAL CALCULATIONS OF HEATS OF REACTION 811
PETER POLITZER, JOHN J. M. WIENER, AND JORGE M. SEMINARIO 1. BACKGROUND
811 2. METHOD AND RESULTS 811 3. DISCUSSION 819 4. SUMMARY 819 INDEX
.825
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| id | DE-604.BV012182247 |
| illustrated | Illustrated |
| indexdate | 2024-07-09T18:23:11Z |
| institution | BVB |
| isbn | 0444824049 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-008255461 |
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| physical | XXIV, 838 S. graph. Darst. |
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| series | Theoretical and computational chemistry |
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| spelling | Recent developments and applications of modern density functional theory ed. by J. M. Seminario ... Amsterdam [u.a.] Elsevier 1996 XXIV, 838 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Theoretical and computational chemistry 4 Density functionals Electronic structure Quantum chemistry Dichtefunktionalformalismus (DE-588)4258514-4 gnd rswk-swf (DE-588)4143413-4 Aufsatzsammlung gnd-content Dichtefunktionalformalismus (DE-588)4258514-4 s DE-604 Seminario, Jorge M. Sonstige oth Theoretical and computational chemistry 4 (DE-604)BV010338492 4 GBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=008255461&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Recent developments and applications of modern density functional theory Theoretical and computational chemistry Density functionals Electronic structure Quantum chemistry Dichtefunktionalformalismus (DE-588)4258514-4 gnd |
| subject_GND | (DE-588)4258514-4 (DE-588)4143413-4 |
| title | Recent developments and applications of modern density functional theory |
| title_auth | Recent developments and applications of modern density functional theory |
| title_exact_search | Recent developments and applications of modern density functional theory |
| title_full | Recent developments and applications of modern density functional theory ed. by J. M. Seminario ... |
| title_fullStr | Recent developments and applications of modern density functional theory ed. by J. M. Seminario ... |
| title_full_unstemmed | Recent developments and applications of modern density functional theory ed. by J. M. Seminario ... |
| title_short | Recent developments and applications of modern density functional theory |
| title_sort | recent developments and applications of modern density functional theory |
| topic | Density functionals Electronic structure Quantum chemistry Dichtefunktionalformalismus (DE-588)4258514-4 gnd |
| topic_facet | Density functionals Electronic structure Quantum chemistry Dichtefunktionalformalismus Aufsatzsammlung |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=008255461&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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