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Books on the topic 'Ab initio molecular dynamics. DFT'

Author: Grafiati
Published: 21 December 2024

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1

Hinchliffe, Alan. Ab initio determination of molecular properties. Bristol: A. Hilger, 1987.

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2

Sahli, Beat. Ab initio molecular dynamics simulation of diffusion in silicon. Konstanz: Hartung-Gorre, 2007.

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3

Jürg, Hutter, ed. Ab initio molecular dynamics: Basic theory and advanced methods. Cambridge: Cambridge University Press, 2009.

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4

Searles, D. Ab initio variational calculations of molecular vibrational-rotational spectra. Berlin: Springer-Verlag, 1994.

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5

Searles, D. Ab initio variational calculations of molecular vibrational-rotational spectra. Berlin: Springer-Verlag, 1993.

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6

Tsutsumi, Takuro. Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map. Singapore: Springer Nature Singapore, 2023. http://dx.doi.org/10.1007/978-981-99-7321-7.

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7

Marx, Dominik, and Jürg Hutter. Ab Initio Molecular Dynamics: The Virtual Laboratory Approach. Wiley & Sons, Incorporated, John, 2010.

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8

Marx, Dominik, and Jürg Hutter. Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods. Cambridge University Press, 2009.

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9

Marx, Dominik, and Jürg Hutter. Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods. Cambridge University Press, 2012.

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10

Marx, Dominik, and Jürg Hutter. Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods. Cambridge University Press, 2009.

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11

Marx, Dominik, and Jürg Hutter. Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods. Cambridge University Press, 2009.

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12

Marx, Dominik, and Jürg Hutter. Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods. Cambridge University Press, 2010.

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13

Tsutsumi, Takuro. Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map. Springer, 2023.

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14

Kohanoff, Jorge José. Static and dynamic properties of novel materials: AB initio molecular dynamics studies. 1993.

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15

Aktah, Daniel. Implementation and application of a new approach for extending time scales in ab-initio molecular dynamics simulations. 2003.

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16

Magistrato, Alessandra. Studies of the structure and reactivity of transition metal compounds through ab initio and hybrid QM/MM molecular dynamics simulations. 2001.

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17

Kuonen, Oliver Dominik. De novo design, molecular dynamics simulations and ab initio calculations as tools to investigate biological system: A critical application of the molecular modeling approach in ligand design. 1997.

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18

Allen, Michael P., and Dominic J. Tildesley. Quantum simulations. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198803195.003.0013.

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This chapter covers the introduction of quantum mechanics into computer simulation methods. The chapter begins by explaining how electronic degrees of freedom may be handled in an ab initio fashion and how the resulting forces are included in the classical dynamics of the nuclei. The technique for combining the ab initio molecular dynamics of a small region, with classical dynamics or molecular mechanics applied to the surrounding environment, is explained. There is a section on handling quantum degrees of freedom, such as low-mass nuclei, by discretized path integral methods, complete with practical code examples. The problem of calculating quantum time correlation functions is addressed. Ground-state quantum Monte Carlo methods are explained, and the chapter concludes with a forward look to the future development of such techniques particularly to systems that include excited electronic states.
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