Books: 'Structure électronique ab initio'

1

Dykstra, Clifford E. AB initio calculation of the structures and properties of molecules. Amsterdam: Elsevier, 1988.

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2

Schaefer, Henry F. Quantum chemistry: The development of ab initio methods in molecular electronic structure theory. Mineola, NY: Dover Publications, 2004.

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3

Schaefer, Henry F. Quantum chemistry: The development of ab initio methods in molecular electronic structure theory. Oxford: Clarendon Press, 1985.

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4

Simpson, Charles Q. Ab initio calculations on the structure and conformation of group V bent methallocenethiolates. Ithaca, N.Y: Cornell Theory Center, Cornell University, 1991.

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5

Born, R. Ab initio calculations of conformational effects on ¹³C NMR spectra of amorphous polymers. Berlin: Springer, 1997.

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6

Jebber, Kimberly. Ab initio studies of internal rotation and protonation. 1994.

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7

Optimised Projections For The Ab Initio Simulation Of Large And Strongly Correlated Systems. Springer, 2011.

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8

McAllister, Michael A. Ab initio study of substituent effects on the structure and stability of cumulenes. 1993.

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9

III, Henry F. Schaefer. Quantum Chemistry: The Development of Ab Initio Methods in Molecular Electronic Structure Theory. Dover Publications, 2004.

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10

Zhu, Zhaohai. Ab initio MO study of the conformations of C1-oxygenated chiral alkenes and 4-tetrahydrapyranones. 1993.

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11

Y, Yamaguchi, ed. A New dimension to quantum chemistry: Analytic derivative methods in ab initio molecular electronic structure theory. New York: Oxford University Press, 1994.

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12

McCormick, Mark Alan. An AB initio study of the crystalline structure of sulfuric acid (H SO )-the point charge model. 1987.

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13

R, Langhoff Stephen, Taylor Peter R, and United States. National Aeronautics and Space Administration., eds. Recent advances in electronic structure theory and their influence on the accuracy of ab initio potential energy surfaces. [Washington, D.C.?: National Aeronautics and Space Administration, 1989.

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14

Janssen, Ted, Gervais Chapuis, and Marc de Boissieu. Structure. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198824442.003.0004.

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This chapter discusses the X-ray and neutron diffraction methods used to study the atomic structures of aperiodic crystals, addressing indexing diffraction patterns, superspace, ab initio methods, the structure factor of incommensurate structures; and diffuse scattering. The structure solution methods based on the dual space refinements are described, as they are very often applied for the resolution of aperiodic crystal structures. Modulation functions which are used for the refinement of modulated structures and composite structures are presented and illustrated with examples of structure models covering a large spectrum of structures from organic to inorganic compounds, including metals, alloys, and minerals. For a better understanding of the concept of quasicrystalline structures, one-dimensional structure examples are presented first. Further examples of quasicrystals, including decagonal quasicrystals and icosahedral quasicrystals, are analysed in terms of increasing shells of a selected number of polyhedra. The notion of the approximant is compared with classical forms of structures.

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15

Yamaguchi, Yukio, John D. Goddard, Yoshihiro Osamura, and Henry Schaefer. A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory (International Series of Monographs on Chemistry). Oxford University Press, USA, 1994.

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16

Lattman, Eaton E., Thomas D. Grant, and Edward H. Snell. Pushing the Envelope. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780199670871.003.0014.

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Direct electron density determination from SAXS data opens up new opportunities. The ability to model density at high resolution and the implicit direct estimation of solvent terms such as the hydration shell may enable high-resolution wide angle scattering data to be used to calculate density when combined with additional structural information. Other diffraction methods that do not measure three-dimensional intensities, such as fiber diffraction, may also be able to take advantage of iterative structure factor retrieval. While the ability to reconstruct electron density ab initio is a major breakthrough in the field of solution scattering, the potential of the technique has yet to be fully uncovered. Additional structural information from techniques such as crystallography, NMR, and electron microscopy and density modification procedures can now be integrated to perform advanced modeling of the electron density function at high resolution, pushing the boundaries of solution scattering further than ever before.

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17

Fox, Raymond. The Use of Self. Oxford University Press, 2011. http://dx.doi.org/10.1093/oso/9780190616144.001.0001.

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This monograph presents recent advances in neural network (NN) approaches and applications to chemical reaction dynamics. Topics covered include: (i) the development of ab initio potential-energy surfaces (PES) for complex multichannel systems using modified novelty sampling and feedforward NNs; (ii) methods for sampling the configuration space of critical importance, such as trajectory and novelty sampling methods and gradient fitting methods; (iii) parametrization of interatomic potential functions using a genetic algorithm accelerated with a NN; (iv) parametrization of analytic interatomic potential functions using NNs; (v) self-starting methods for obtaining analytic PES from ab inito electronic structure calculations using direct dynamics; (vi) development of a novel method, namely, combined function derivative approximation (CFDA) for simultaneous fitting of a PES and its corresponding force fields using feedforward neural networks; (vii) development of generalized PES using many-body expansions, NNs, and moiety energy approximations; (viii) NN methods for data analysis, reaction probabilities, and statistical error reduction in chemical reaction dynamics; (ix) accurate prediction of higher-level electronic structure energies (e.g. MP4 or higher) for large databases using NNs, lower-level (Hartree-Fock) energies, and small subsets of the higher-energy database; and finally (x) illustrative examples of NN applications to chemical reaction dynamics of increasing complexity starting from simple near equilibrium structures (vibrational state studies) to more complex non-adiabatic reactions. The monograph is prepared by an interdisciplinary group of researchers working as a team for nearly two decades at Oklahoma State University, Stillwater, OK with expertise in gas phase reaction dynamics; neural networks; various aspects of MD and Monte Carlo (MC) simulations of nanometric cutting, tribology, and material properties at nanoscale; scaling laws from atomistic to continuum; and neural networks applications to chemical reaction dynamics. It is anticipated that this emerging field of NN in chemical reaction dynamics will play an increasingly important role in MD, MC, and quantum mechanical studies in the years to come.

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18

Raff, Lionel, Ranga Komanduri, Martin Hagan, and Satish Bukkapatnam. Neural Networks in Chemical Reaction Dynamics. Oxford University Press, 2012. http://dx.doi.org/10.1093/oso/9780199765652.001.0001.

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This monograph presents recent advances in neural network (NN) approaches and applications to chemical reaction dynamics. Topics covered include: (i) the development of ab initio potential-energy surfaces (PES) for complex multichannel systems using modified novelty sampling and feedforward NNs; (ii) methods for sampling the configuration space of critical importance, such as trajectory and novelty sampling methods and gradient fitting methods; (iii) parametrization of interatomic potential functions using a genetic algorithm accelerated with a NN; (iv) parametrization of analytic interatomic potential functions using NNs; (v) self-starting methods for obtaining analytic PES from ab inito electronic structure calculations using direct dynamics; (vi) development of a novel method, namely, combined function derivative approximation (CFDA) for simultaneous fitting of a PES and its corresponding force fields using feedforward neural networks; (vii) development of generalized PES using many-body expansions, NNs, and moiety energy approximations; (viii) NN methods for data analysis, reaction probabilities, and statistical error reduction in chemical reaction dynamics; (ix) accurate prediction of higher-level electronic structure energies (e.g. MP4 or higher) for large databases using NNs, lower-level (Hartree-Fock) energies, and small subsets of the higher-energy database; and finally (x) illustrative examples of NN applications to chemical reaction dynamics of increasing complexity starting from simple near equilibrium structures (vibrational state studies) to more complex non-adiabatic reactions. The monograph is prepared by an interdisciplinary group of researchers working as a team for nearly two decades at Oklahoma State University, Stillwater, OK with expertise in gas phase reaction dynamics; neural networks; various aspects of MD and Monte Carlo (MC) simulations of nanometric cutting, tribology, and material properties at nanoscale; scaling laws from atomistic to continuum; and neural networks applications to chemical reaction dynamics. It is anticipated that this emerging field of NN in chemical reaction dynamics will play an increasingly important role in MD, MC, and quantum mechanical studies in the years to come.

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19

Kenyon, Ian R. Quantum 20/20. Oxford University Press, 2019. http://dx.doi.org/10.1093/oso/9780198808350.001.0001.

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This text reviews fundametals and incorporates key themes of quantum physics. One theme contrasts boson condensation and fermion exclusivity. Bose–Einstein condensation is basic to superconductivity, superfluidity and gaseous BEC. Fermion exclusivity leads to compact stars and to atomic structure, and thence to the band structure of metals and semiconductors with applications in material science, modern optics and electronics. A second theme is that a wavefunction at a point, and in particular its phase is unique (ignoring a global phase change). If there are symmetries, conservation laws follow and quantum states which are eigenfunctions of the conserved quantities. By contrast with no particular symmetry topological effects occur such as the Bohm–Aharonov effect: also stable vortex formation in superfluids, superconductors and BEC, all these having quantized circulation of some sort. The quantum Hall effect and quantum spin Hall effect are ab initio topological. A third theme is entanglement: a feature that distinguishes the quantum world from the classical world. This property led Einstein, Podolsky and Rosen to the view that quantum mechanics is an incomplete physical theory. Bell proposed the way that any underlying local hidden variable theory could be, and was experimentally rejected. Powerful tools in quantum optics, including near-term secure communications, rely on entanglement. It was exploited in the the measurement of CP violation in the decay of beauty mesons. A fourth theme is the limitations on measurement precision set by quantum mechanics. These can be circumvented by quantum non-demolition techniques and by squeezing phase space so that the uncertainty is moved to a variable conjugate to that being measured. The boundaries of precision are explored in the measurement of g-2 for the electron, and in the detection of gravitational waves by LIGO; the latter achievement has opened a new window on the Universe. The fifth and last theme is quantum field theory. This is based on local conservation of charges. It reaches its most impressive form in the quantum gauge theories of the strong, electromagnetic and weak interactions, culminating in the discovery of the Higgs. Where particle physics has particles condensed matter has a galaxy of pseudoparticles that exist only in matter and are always in some sense special to particular states of matter. Emergent phenomena in matter are successfully modelled and analysed using quasiparticles and quantum theory. Lessons learned in that way on spontaneous symmetry breaking in superconductivity were the key to constructing a consistent quantum gauge theory of electroweak processes in particle physics.

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Books on the topic 'Structure électronique ab initio'

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