Obiekt
Tytuł: Global optimization using automatic differentiation: Application to quantum chemistry
Współtwórca:
Podtytuł:
Shape Optimization and Scientific Computations
Tytuł publikacji grupowej:
Abstract:
We present a new optimization method and one of its applications in quantum chemistry. The problem is to find the most stable configurations of sodium clusters. We have to minimize a weighted sum of eigenvalues of the Hamiltonian operator which corresponds to the energy of the molecules. According to the Rellich theorem, the eigenvalues/eigenvectors are analytic when the matrix follows an analytic path. ; Using automatic differentiation, we compute higher-order derivatives of the matrix. The eigenvalue/eigenvector derivatives are calculated by solving several factorized linear systems. The higher-order derivative method is used to obtain an explicit solution of the cost function (Taylor's expansion). ; This approach leads to a new global optimization algorithm whose idea is as follows: if we apply the optimality condition to the approximated cost function, we obtain a polynomial equation. We find its roots. The "best" zeros are used to restart the algorithm with a new search direction. ; This algorithm presents a natural way of parallelization: computation of Taylor's expansion and its minima in many directions can be performed independently. This method applied to our chemical problem gives very promising results. All the lowest energies of small sodium clusters have been found. This optimization algorithm can also be applied in dynamics of mechanical structures.
Wydawca:
Zielona Góra: Uniwersytet Zielonogórski
Identyfikator zasobu:
Strony:
Źródło:
AMCS, volume 6, number 2 (1996) ; kliknij tutaj, żeby przejść
Jezyk:
Prawa do dysponowania publikacją:
Biblioteka Uniwersytetu Zielonogórskiego
Kolekcje, do których przypisany jest obiekt:
- Repozytorium > Jednostki organizacyjne > Wydział Informatyki, Elektrotechniki i Automatyki
- Repozytorium > Typy utworów > Artykuły
- Repozytorium > Czasopisma naukowe i serie wydawnicze UZ > International Journal of Applied Mathematics and Computer Science (AMCS)
- Repozytorium > Czasopisma naukowe i serie wydawnicze UZ > International Journal of Applied Mathematics and Computer Science (AMCS) > International Journal of Applied Mathematics and Computer Science (AMCS) (1996)
Data ostatniej modyfikacji:
2021-09-02
Data dodania obiektu:
2020-11-17
Liczba wyświetleń treści obiektu:
59
Wszystkie dostępne wersje tego obiektu:
https://zbc.uz.zgora.pl/repozytorium/publication/64447
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Wyświetl opis w formacie OAI-PMH:
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International Journal of Applied Mathematics and Computer Science (AMCS)
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International Journal of Applied Mathematics and Computer Science (AMCS), volume 26 (2016)
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International Journal of Applied Mathematics and Computer Science (AMCS), volume 25 (2015)
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International Journal of Applied Mathematics and Computer Science (AMCS), volume 24 (2014)
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International Journal of Applied Mathematics and Computer Science (AMCS), volume 23 (2013)
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International Journal of Applied Mathematics and Computer Science (AMCS), volume 22 (2012)
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International Journal of Applied Mathematics and Computer Science (AMCS), volume 21 (2011)
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International Journal of Applied Mathematics and Computer Science (AMCS), volume 20 (2010)
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International Journal of Applied Mathematics and Computer Science (AMCS), volume 19 (2009)
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International Journal of Applied Mathematics and Computer Science (AMCS), volume 18 (2008)
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International Journal of Applied Mathematics and Computer Science (AMCS), volume 17 (2007)
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International Journal of Applied Mathematics and Computer Science (AMCS), volume 16 (2006)
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International Journal of Applied Mathematics and Computer Science (AMCS), volume 15 (2005)
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International Journal of Applied Mathematics and Computer Science (AMCS), volume 13 (2003)
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International Journal of Applied Mathematics and Computer Science (AMCS), volume 12 (2002)
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International Journal of Applied Mathematics and Computer Science (AMCS), volume 11 (2001)
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International Journal of Applied Mathematics and Computer Science (AMCS), volume 10 (2000)
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International Journal of Applied Mathematics and Computer Science (AMCS), volume 9 (1999)
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International Journal of Applied Mathematics and Computer Science (AMCS), volume 8 (1998)
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International Journal of Applied Mathematics and Computer Science (AMCS), volume 7 (1997)
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International Journal of Applied Mathematics and Computer Science (AMCS), volume 6 (1996)
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International Journal of Applied Mathematics and Computer Science (AMCS), volume 6, number 1 (1996)
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International Journal of Applied Mathematics and Computer Science (AMCS), volume 6, number 2 (1996)
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International Journal of Applied Mathematics and Computer Science (AMCS),volume 1 (1991)
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| Nazwa wydania | Data |
|---|---|
| Global optimization using automatic differentiation: Application to quantum chemistry | 2021-09-02 |
