Open Access
Lecture Notes in Computer Science, pages 639-651
cartesius fort - object fortran Library for Chemistry and Materials Science
3
Chair of Solid State and Quantum Chemistry, RWTH - Aachen University, Aachen, Germany
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Publication type: Book Chapter
Publication date: 2019-06-28
Journal:
Lecture Notes in Computer Science
Quartile SCImago
Q3
Quartile WOS
—
Impact factor: —
ISSN: 03029743, 16113349, 18612075, 18612083
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.
Citations by journals
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1
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Journal of Computational Chemistry
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Journal of Computational Chemistry
1 publication, 50%
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Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics
1 publication, 50%
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1
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Citations by publishers
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1
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Wiley
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Wiley
1 publication, 50%
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Royal Society of Chemistry (RSC)
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Royal Society of Chemistry (RSC)
1 publication, 50%
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1
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Tchougréeff A. L. cartesius fort - object fortran Library for Chemistry and Materials Science // Lecture Notes in Computer Science. 2019. pp. 639-651.
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Tchougréeff A. L. cartesius fort - object fortran Library for Chemistry and Materials Science // Lecture Notes in Computer Science. 2019. pp. 639-651.
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TY - GENERIC
DO - 10.1007/978-3-030-24305-0_47
UR - https://doi.org/10.1007%2F978-3-030-24305-0_47
TI - cartesius fort - object fortran Library for Chemistry and Materials Science
T2 - Lecture Notes in Computer Science
AU - Tchougréeff, Andrei L.
PY - 2019
DA - 2019/06/28 00:00:00
PB - Springer Nature
SP - 639-651
SN - 0302-9743
SN - 1611-3349
SN - 1861-2075
SN - 1861-2083
ER -
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@incollection{2019_Tchougréeff,
author = {Andrei L. Tchougréeff},
title = {cartesius fort - object fortran Library for Chemistry and Materials Science},
publisher = {Springer Nature},
year = {2019},
pages = {639--651},
month = {jun}
}
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