Methods and applications of Ab-initio calculations

Basit Öğe Kaydı
dc.authorid0000-0001-7037-2676en_US
dc.contributor.authorBalcı, Gülten Kavak
dc.date.accessioned2024-11-20T08:09:39Z
dc.date.available2024-11-20T08:09:39Z
dc.date.issued2024en_US
dc.departmentDicle Üniversitesi, Fen Fakültesi, Fizik Bölümüen_US
dc.description.abstractDensity Functional Theory (DFT) is a cornerstone in computational quantum chemistry and condensed matter physics, offering a powerful framework for understanding and predicting the properties of atoms, molecules, and solids. It provides a computationally efficient alternative by focusing on the electron density rather than the many-body wave functions, significantly reducing the computational cost while retaining accuracy. DFT has been successfully applied to a wide variety of materials and systems encountered in chemistry, physics, materials science and beyond. It also plays a crucial role in tackling many-body problems in quantum mechanics, offering a versatile and efficient approach to understanding the electronic structure and properties of complex systems. Many-body problems involve interactions between multiple particles, making traditional wave function-based methods computationally demanding, and often impractical for large systems. This book provides a comprehensive and accessible exploration of the principle, methodologies, and practical applications of ab-initio computational techniques in the fields of material science. Starting from the basics of quantum mechanics, the book introduces readers to the theoretical foundations necessary for understanding ab-initio methods. It then systematically covers various computational approaches, including density functional theory (DFT), Hartree-Fock theory, and post-Hartree-Fock methods, offering insights into their underlying principles, and advantages. Additionally, the reader is introduced to the many important roles of DFT in revealing the electronic structure of materials, including band structures, energy gaps, Fermi surfaces, and NMR studies as well as in determining the effect of hydrostatic pressure on the optoelectronic and thermoelectric properties of materials.Moreover, it highlights DFT's ability to accurately predict structural optimizations, phase transitions, and magnetic properties, offering invaluable insights into the behaviour of materials under diverse conditions. The editors believe that this book will serve as an indispensable resource for researchers, students, and practitioners who wish to leverage the predictive power of DFT in advancing scientific understanding and technological advances. © 2024 by Nova Science Publishers, Inc. All rights reserved.en_US
dc.identifier.citationBalcı, G. K. (2024). Methods and Applications of Ab-Initio Calculations, 1-247.en_US
dc.identifier.endpage247en_US
dc.identifier.isbn979-889113972-5
dc.identifier.isbn979-889113909-1
dc.identifier.scopus2-s2.0-85205547591en_US
dc.identifier.startpage1en_US
dc.identifier.urihttps://novapublishers.com/shop/methods-and-applications-of-ab-initio-calculations/
dc.identifier.urihttps://hdl.handle.net/11468/29063
dc.indekslendigikaynakScopus
dc.institutionauthorBalcı, Gülten Kavak
dc.language.isoenen_US
dc.publisherNova Science Publishers, Inc.en_US
dc.relation.ispartofMethods and Applications of Ab-Initio Calculationsen_US
dc.relation.isversionof10.52305/UTNO8806en_US
dc.relation.publicationcategoryKitap - Uluslararasıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAb initio calculationen_US
dc.subjectAtomic wave functionen_US
dc.subjectChemistryen_US
dc.subjectConfiguration interactionen_US
dc.subjectDevelopmenten_US
dc.subjectDiatomic moleculeen_US
dc.subjectElectronen_US
dc.subjectEnergyen_US
dc.subjectInformationen_US
dc.subjectMoleculeen_US
dc.subjectPolarizationen_US
dc.subjectQuantenchemieen_US
dc.subjectThermochemistryen_US
dc.subjectUnitsen_US
dc.subjectWaveen_US
dc.titleMethods and applications of Ab-initio calculationsen_US
dc.typeBooken_US

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