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cartesius fort - object fortran Library for Chemistry and Materials Science

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Computational Science and Its Applications – ICCSA 2019 (ICCSA 2019)

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Abstract

Modeling of structure and properties of molecules and materials (crystals/solids) on the basis of their electronic structure is one of the most important consumers of computer resources (processor time, memory and storage). The known attempts to improve its efficiency reduce to massive parallelization. This approach ignores enormous diversity of types of structures and behaviors of molecules and materials. Moreover, this diversity is by no means reflected in the paradigm currently dominating the field of molecular/material modeling.

Much more efficient is, of course, a thorough analysis of the physical conditions occurring in different molecules/materials. On this way we could successfully build a series of efficient methods targeted upon specific classes of molecules/materials: inorganic ones with open d-shells and organic ones featuring local two-center bonds and developed conjugated \(\uppi \)-systems (generalized chromophores).

The experience gained formulates as a new concept of semi-empirism: that is selecting the electronic wave function of a system under study as a product of the wave functions of the chromophores present in the system. This called for a new development: of a library of objects representing different types of chromophores to be freely combinable to represent an arbitrary molecule/material so that its respective parts (chromophores) are modeled by the most efficient method suitable for the specific type of the chromophore and taking into account the interactions between them. Apparently, the deep segmentation of the system achieved within the new concept of semi-empirism allows for the efficient parallelization and more efficient usage of the HPC software.

T-platforms company (Russia) is acknowledged for support extended to the symposium “Quantum Chemical Modeling of Solids with Computers: from Plane Waves to Local Structures (QuaCheSol 2019)” in the frame of the “The 19th International Conference on Computational Science and its Applications (ICCSA 2019)”.

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Notes

  1. 1.

    Not in totality seek for unity, rather in uniformity of separation—K. Prutkov.

  2. 2.

    Values must be supplied by metadata including indication to the tensor type of the quantity - \(\mathbb {R}\), \(\mathbb {C}\), \(\mathbb {H}\); rank; space to which the tensor belongs, basis in this space relative to which the quantity is given, units, and mode: whether the quantity is a parameter (input) or result of calculation (output).

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Acknowledgments

Prof. Dr. I.V. Pletnev (Moscow) is acknowledged for valuable literature indications relative to InChI.

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Authors and Affiliations

  1. A.N. Frumkin Institute of Physical Chemistry and Electrochemistry of RAS, Moscow, Russia

    Andrei L. Tchougréeff

  2. Independent University of Moscow, Moscow, Russia

    Andrei L. Tchougréeff

  3. Chair of Solid State and Quantum Chemistry, RWTH - Aachen University, Aachen, Germany

    Andrei L. Tchougréeff

Authors
  1. Andrei L. Tchougréeff
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Correspondence to Andrei L. Tchougréeff .

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Editors and Affiliations

  1. Covenant University, Ota, Nigeria

    Sanjay Misra

  2. University of Perugia, Perugia, Italy

    Osvaldo Gervasi

  3. University of Basilicata, Potenza, Italy

    Beniamino Murgante

  4. Saint Petersburg State University, Saint Petersburg, Russia

    Elena Stankova

  5. Saint Petersburg State University, Saint Petersburg , Russia

    Vladimir Korkhov

  6. Polytechnic University of Bari, Bari, Italy

    Carmelo Torre

  7. University of Minho, Braga, Portugal

    Ana Maria A.C. Rocha

  8. Monash University, Clayton, VIC, Australia

    David Taniar

  9. Kyushu Sangyo University, Fukuoka, Japan

    Bernady O. Apduhan

  10. Polytechnic University of Bari, Bari, Italy

    Eufemia Tarantino

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Tchougréeff, A.L. (2019). cartesius fort - object fortran Library for Chemistry and Materials Science. In: Misra, S., et al. Computational Science and Its Applications – ICCSA 2019. ICCSA 2019. Lecture Notes in Computer Science(), vol 11622. Springer, Cham. https://doi.org/10.1007/978-3-030-24305-0_47

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  • DOI: https://doi.org/10.1007/978-3-030-24305-0_47

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  • Online ISBN: 978-3-030-24305-0

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