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Erschienen in:
Buchtitelbild

2020 | OriginalPaper | Buchkapitel

1. Molecular Modelling

verfasst von : Ihsan Boustani

Erschienen in: Molecular Modelling and Synthesis of Nanomaterials

Verlag: Springer International Publishing

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Abstract

The basics of molecular modelling in molecular and quantum mechanics are presented. Starting from the classical molecular mechanics and molecular dynamics and related force field equations and algorithms, over the minimization and optimization procedures as well as the gradient and Newton–Raphson Methods, the relationship between the trajectory and the equation of motion are explained. The quantum mechanics is also the fundament of the modern quantum chemistry. The quantum chemistry methods, like the Hartree–Fock and post Hartree–Fock theory, the density functional theory and related most popular hybrid functionals, are introduced.

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Nächstes Kapitel Magic Numbers
Fußnoten
1
The word Tabu comes from the Tongan word to indicate things that cannot be touched because they are sacred.
 
Literatur
1.
F. Jensen, Introduction to Computational Chemistry, 2nd edn. (Wiley, Ltd, Sussex, 2007)
2.
E.G. Lewars, Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics, 2nd edn. (Springer, Dordrecht, 2011)CrossRef
3.
D. Chahal, Automated, parallel optimization algorithms for stochastic functions. Dissertation, Clemson University, 2011
4.
J.A. Nelder, R. Mead, A simplex method for function minimization. Comput. J. 7, 308–313 (1965)CrossRef
5.
F. Brunet, Contributions to parametric image registration and 3D surface reconstruction. Dissertation, d’Auvergne University, 2010
6.
T.W. Shattuck, Molecular mechanics tutorial. Colby College, Waterville, 2008
7.
R. Fletcher, Practical Methods of Optimization, 2nd edn. (Wiley, New York, 1987)
8.
9.
E. Carlon, Molecular dynamics simulations. Katholieke Universiteit Leuven, 2010
10.
I. Boustani, Density functional theory in chemistry. Habilitation thesis, Bergische Universität Wuppertal, Germany, 1998
11.
A. Szabo, N.S. Ostlund, Modern Quantum Chemistry, Introduction to Advanced Electronic Structure Theory (Dover Publications Inc., Mineola, 1996)
12.
R.J. Buenker, S.D. Peyerimhoff, Individualized configuration selection in CI calculations with subsequent energy extrapolation. Theor. Chem. Acta 35, 33–58 (1974)CrossRef
13.
R.J. Buenker, S.D. Peyerimhoff, Energy extrapolation in CI calculations. Theor. Chem. Acta 39, 217–225 (1975)CrossRef
14.
R.J. Buenker, Combining perturbation theory techniques with variational CI calculations to study molecular excited states. Int. J. Quantum Chem. 29, 435–460 (1986)CrossRef
15.
B.O. Roos, P.E.M. Siegbahn, Methods of Electronic Structure Theory, ed. by H.F. Schaefer III (Plenum Press, New York, 1977)
16.
J. Cizek, On the correlation problem in atomic and molecular systems. Calculation of wavefunction components in Ursell-type expansion using quantum-field theoretical methods. J. Chem. Phys. 45, 4256 (1966)
17.
I. Shavitt, R.J. Bartlett, Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory (Cambridge University Press, Cambridge, 2009)CrossRef
18.
M.W. Reinsch, A simple expression for the terms in the Baker-Campbell-Hausdorff series. J. Math. Phys. 41, 2434–2442 (2000)CrossRef
19.
P. Hohenberg, W. Kohn, Inhomogeneous electron gas. Phys. Rev. 136, B864–B871 (1964)CrossRef
20.
W. Kohn, L.J. Sham, Self-consistent equations including exchange and correlation effects. Phys. Rev. 140, A1133–A1138 (1965)CrossRef
21.
R.G. Parr, W. Young, Density Functional Methods of Atoms and Molecules (Oxford University Press, New York, 1989), p. 108
22.
U. von Barth, L. Hedin, A local exchange-correlation potential for the spin polarized case: I. J. Phys. C 5, 1629–1642 (1972)CrossRef
23.
S.H. Vosko, L. Wilk, M. Nusair, Accurate spin-dependent electron liquid correlation energies for local density calculations: a critical analysis. Can. J. Phys. 58, 1200–1211 (1980)
24.
O. Gunnersson, B.I. Lundqvist, Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism. Phys. Rev. B 13, 4274 (1976)CrossRef
25.
D.M. Ceperley, B.J. Alder, Ground state of the electron gas by a stochastic method. Phys. Rev. Lett. 45, 566–569 (1980)CrossRef
26.
V.N. Staroverov, Density-functional approximations for exchange and correlation, in A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences, ed. by N. Sukumar (Wiley, Hoboken, 2013), pp. 125–156
27.
A.D. Becke, Density-functional exchange-energy approximation with correct asymptotic behaviour. Phys. Rev. A 38, 3098–3100 (1988); A.D. Becke, A multicenter numerical integration scheme for polyatomic molecules. J. Chem. Phys. 88, 2547–2553 (1988)
28.
J.P. Perdew, Y. Wang, Accurate and simple density functional for the electronic exchange energy: generalized gradient approximation. Phys. Rev. B 12, 8800–8802 (1986)CrossRef
29.
D.C. Langreth, M.J. Mehl, Beyond the local-density approximation in calculations of ground-state electronic properties. Phys. Rev. B 1984, 28 (1809)
30.
J.P. Perdew, Density-functional approximation for the correlation of the inhomogeneous electron gas. Phys. Rev. B 33, 8822–8824 (1986)CrossRef
31.
R. Colle, D. Salvetti, Approximate calculation of the correlation energy for the closed shells. Theor. Chem. Acta 37, 329–334 (1975)CrossRef
32.
C. Lee, W. Yang, R.G. Parr, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 37, 785–789 (1988)CrossRef
33.
L.C. Wilson, M. Levy, Nonlocal Wigner-like correlation-energy density functional through coordinate scaling. Phys. Rev. B 41, 12930–12932 (1990)CrossRef
34.
E. San Fabián, F. Moscardo, J.M. Perez-Jorda, Applicability to atoms of a large set of correlation energy functionals. Int. J. Quantum Chem. 52, 1027–1038 (1994)
35.
J.P. Perdew, K. Burke, M. Ernzerhof, Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996)CrossRef
36.
J. Heyd, G.E. Scuseria, M. Ernzerhof, Hybrid functionals based on a screened Coulomb potential. J. Chem. Phys. 118, 8207–8215 (2003)CrossRef
37.
J.-M. Tao, J.P. Perdew, V.N. Staroverov, G.E. Scuseria, Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids. Phys. Rev. Lett. 91, 146401-1–146401-4 (2003)
38.
J.P. Perdew, S. Kurth, A. Zupan, P. Blaha, Accurate density functional with correct formal properties: a step beyond the generalized gradient approximation. Phys. Rev. Lett. 82, 2544–2547 (1999)CrossRef
39.
V.N. Staroverov, G.E. Scuseria, J. Tao, J.P. Perdew, Comparative assessment of a new non-empirical density functional: molecules and hydrogen-bonded complexes. J. Chem. Phys. 119, 12129–12137 (2003)CrossRef
40.
J.P. Perdew, A. Ruzsinszky, J.-M. Tao, V.N. Staroverov, G.E. Scuseria, G.I. Csonka, Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits. J. Chem. Phys. 123, 062201–062209 (2005)CrossRef
41.
P. Klapetek, Classical nanoscale modeling, in Quantitative Data Processing in Scanning Probe Microscopy (2013)
42.
J. Tersoff, Empirical interatomic potential for silicon with improved elastic properties. Phys. Rev. B 38, 9902 (1988)CrossRef
43.
J. Tersoff, Modeling solid-state chemistry: interatomic potentials for multicomponent systems. Phys. Rev. B 39, 5566(R) (1989)CrossRef
44.
A.I. Dmitriev, A.Y. Nikonov, W. Österle, Molecular dynamics modeling of the sliding performance of an amorphous silica nano-layer-the impact of chosen interatomic potentials. Lubricants 6, 43 (2018)CrossRef
45.
46.
47.
M.J.S. Dewar, W. Thiel, Ground states of molecules. 38. The MNDO method. Approximations and parameters. J. Am. Chem. Soc. 99, 4899 (1977)
48.
M.J.S. Dewar, E.G. Zoebisch, E.F. Healy, J.J.P. Stewart, Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model. J. Am. Chem. Soc. 107, 3902 (1985)
49.
J. Stewart, Optimization of parameters for semiempirical methods I. Method. J. Comput. Chem. 10, 209 (1989)CrossRef
50.
J. Stewart, Optimization of parameters for semiempirical methods II. Applications. J. Comput. Chem. 10, 221 (1989)CrossRef
51.
Metadaten
Titel
Molecular Modelling
verfasst von
Ihsan Boustani
Copyright-Jahr
2020
Buch
Molecular Modelling and Synthesis of Nanomaterials

Print ISBN: 978-3-030-32725-5

Electronic ISBN: 978-3-030-32726-2

Copyright-Jahr: 2020

DOI
https://doi.org/10.1007/978-3-030-32726-2_1

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