Applications of the Density Functional Theory (DFT)
عنوان مقاله: Applications of the Density Functional Theory (DFT)
شناسه ملی مقاله: ICESCON01_0010
منتشر شده در کنفرانس بین المللی علوم و مهندسی در سال 1394
شناسه ملی مقاله: ICESCON01_0010
منتشر شده در کنفرانس بین المللی علوم و مهندسی در سال 1394
مشخصات نویسندگان مقاله:
Elham Khodaparast - Affiliation: Chabahar Maritime University, faculty of Marine Sciences, Department of Basic Sciences
Zeynab Kiamehr - Affiliation: Chabahar Maritime University, faculty of Marine Sciences, Department of Basic Sciences
خلاصه مقاله:
Elham Khodaparast - Affiliation: Chabahar Maritime University, faculty of Marine Sciences, Department of Basic Sciences
Zeynab Kiamehr - Affiliation: Chabahar Maritime University, faculty of Marine Sciences, Department of Basic Sciences
This article introduces density functional theory, starting from the ground-state theory and assuming a background in quantum mechanics and statistical mechanics. We review the foundations of density functional theory (DFT) by illustrating some of its key reformulations. The basics of DFT for thermal ensembles are explained, as are tools useful for analysis and development of approximations
کلمات کلیدی: The Hohenberg-Kohn theorem, Energies, analytic gradients, and true analytic frequencies
صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/424196/