Mechanical Properties of Nanostructured Materials

Quantum Mechanics and Molecular Dynamics Insights

Nonfiction, Computers, General Computing, Science & Nature, Technology, Science
Cover of the book Mechanical Properties of Nanostructured Materials by Abdolhossein Fereidoon, Xlibris US
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Author: Abdolhossein Fereidoon ISBN: 9781524544119
Publisher: Xlibris US Publication: September 26, 2016
Imprint: Xlibris US Language: English
Author: Abdolhossein Fereidoon
ISBN: 9781524544119
Publisher: Xlibris US
Publication: September 26, 2016
Imprint: Xlibris US
Language: English

Nowadays, with the improved abilities of computers, molecular modeling has become a powerful technique in computational chemistry with ever-increasing practical interests. At the moment, using effective algorithms along with powerful processors enables us to simulate systems, including thousands of atoms up to several microseconds. However, finding a balance between the computational costs and reliable results still remains a challenge. Two general approaches help us to reveal the behavior of these systems: quantum chemical calculations and molecular mechanics calculations. Quantum mechanics deals with physical phenomena as well as atoms behavior during chemical bonding and falls in the category of modern physics. In this book, two of the most practical quantum mechanics approaches are investigated: density functional theory (DFT) and density-functional tight-binding (DFTB).

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Nowadays, with the improved abilities of computers, molecular modeling has become a powerful technique in computational chemistry with ever-increasing practical interests. At the moment, using effective algorithms along with powerful processors enables us to simulate systems, including thousands of atoms up to several microseconds. However, finding a balance between the computational costs and reliable results still remains a challenge. Two general approaches help us to reveal the behavior of these systems: quantum chemical calculations and molecular mechanics calculations. Quantum mechanics deals with physical phenomena as well as atoms behavior during chemical bonding and falls in the category of modern physics. In this book, two of the most practical quantum mechanics approaches are investigated: density functional theory (DFT) and density-functional tight-binding (DFTB).

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