By Fred Manby

ISBN-10: 1439808368

ISBN-13: 9781439808368

The theoretical equipment of quantum chemistry have matured to the purpose that exact predictions may be made and experiments might be understood for quite a lot of vital gas-phase phenomena. a wide a part of this good fortune might be attributed to the maturation of hierarchies of approximation, which permit one to procedure very excessive accuracy, only if adequate computational assets can be found. until eventually lately, those hierarchies haven't been on hand in condensed-phase chemistry, yet fresh advances within the box have now resulted in a bunch of tools which are in a position to attaining this target.

Accurate Condensed-Phase Quantum Chemistry addresses those new equipment and the issues to which they are often utilized. The publication starts with an outline of periodic remedies of electron correlation, with an emphasis at the algorithmic beneficial properties liable for their computational potency. the 1st part of the book:

  • Describes the Laplace-transform method of periodic second-order perturbation idea (MP2)
  • Examines neighborhood and density equipped schemes for MP2 in crystalline platforms
  • Presents try calculations for numerous structures with small and medium-sized unit cells

The subsequent part specializes in equipment in keeping with remedy of the periodic stable by way of fragments. This a part of the book:

  • Explores the incremental many-body scheme for electron correlation in solids, and describes development in the direction of metals and molecules on surfaces
  • Describes the hierarchical technique as a substitute fragment-based method of electron correlation in crystalline solids, utilizing traditional molecular digital constitution methods
  • Examines electrostatically embedded many-body enlargement for giant platforms, with an emphasis on molecular clusters and molecular beverages
  • Explores delocalized and localized orbital techniques to the digital constructions of periodic and non-periodic solids

Lastly, the publication describes a realistic procedure wherein traditional molecular digital constitution concept may be utilized to molecular beverages and solids. in addition to the technique, it provides effects on small to medium water clusters in addition to on liquid water.

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Extra resources for Accurate Condensed-Phase Quantum Chemistry

Sample text

Chem. Phys. 126, 144105 (2007). [58] R. Pino and G. E. Scuseria, “Laplace-transformed diagonal Dyson correction to quasiparticle energies in periodic systems,” J. Chem. Phys. 121, 2553 (2004). 28 Accurate condensed-phase quantum chemistry [59] M. Rohlfing, P. Kruger, ¨ and J. Pollmann, “Quasiparticle band-structure calculations for C, Si, Ge, GaAs, and SiC using gaussian-orbital basis sets,” Phys. Rev. B 48, 17791 (1993). [60] M. Rohlfing and S. G. Louie, “Optical excitations in conjugated polymers,” Phys.

1 Introduction In molecular computational chemistry, and in particular in post-Hartree– Fock (HF) applications, the density fitting (DF) approximation has proven to be one of the key techniques allowing large systems to be treated at a relatively high level of theory [3,6,11,12,15–17,33,35,43,48]. It permits a convenient factorization of the four-index electron repulsion integrals (ERIs), which makes the exploitation of disc space, memory, and CPU much more balanced and efficient and sometimes even reduces the scaling of the methods [36].

1 Fitting basis sets . . . . . . . . . . . . . . . . . . . . . . . . 2 General computational parameters . . . . . . . . . . . . . . . 3 DF accuracy criteria . . . . . . . . . . . . . . . . . . . . . . 4 Adjustment of DF parameters . . . . . . . . . . . . . . . . . 5 Performance of the three DF schemes . . . . . . . . . . . . . 6 Sodalite: A benchmark calculation . . . . . . . . . . . . . . . 5 Conclusions .

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Accurate Condensed-Phase Quantum Chemistry by Fred Manby


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