Implementation of HSE second order derivatives

Implementation of HSE second order derivatives

The implementation of analytic second order derivatives for the Heyd-Scuseria-Ernzerhof (HSE) Density Functional Theory method in the Gaussian code allows the calculation of experimentally important properties such as static polarizabilities and excitation energies. This newly developed functional h...

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Bibliographic Details
Other Authors: Scuseria, Gustavo E.
Format: Others
Language:English
Published: 2011
Subjects:
Chemistry
Physical
Physics
Theory
Online Access:http://hdl.handle.net/1911/61841
id ndltd-RICE-oai-scholarship.rice.edu-1911-61841
record_format oai_dc
spelling ndltd-RICE-oai-scholarship.rice.edu-1911-618412013-05-01T03:46:19ZImplementation of HSE second order derivativesChemistryPhysicalPhysicsTheoryThe implementation of analytic second order derivatives for the Heyd-Scuseria-Ernzerhof (HSE) Density Functional Theory method in the Gaussian code allows the calculation of experimentally important properties such as static polarizabilities and excitation energies. This newly developed functional has been proven to deliver similar results faster when compared with the non-screened Perdew-Burke-Ernzerhof hybrid (PBE0). In the case of a crystalline system, an average deviation of 0.3eV for the band gap has been observed on a test-set of 40 semi-conductors. The reason behind this remarkable accuracy is discussed by comparing values from the traditional unrelaxed approximation and the 110W available fully relaxed Time Dependent-DFT (TDDFT).Scuseria, Gustavo E.2011-07-25T01:38:36Z2011-07-25T01:38:36Z2009ThesisTextapplication/pdfhttp://hdl.handle.net/1911/61841eng
collection NDLTD
language English
format Others
sources NDLTD
topic Chemistry
Physical
Physics
Theory
spellingShingle Chemistry
Physical
Physics
Theory
Implementation of HSE second order derivatives
description The implementation of analytic second order derivatives for the Heyd-Scuseria-Ernzerhof (HSE) Density Functional Theory method in the Gaussian code allows the calculation of experimentally important properties such as static polarizabilities and excitation energies. This newly developed functional has been proven to deliver similar results faster when compared with the non-screened Perdew-Burke-Ernzerhof hybrid (PBE0). In the case of a crystalline system, an average deviation of 0.3eV for the band gap has been observed on a test-set of 40 semi-conductors. The reason behind this remarkable accuracy is discussed by comparing values from the traditional unrelaxed approximation and the 110W available fully relaxed Time Dependent-DFT (TDDFT).
author2 Scuseria, Gustavo E.
author_facet Scuseria, Gustavo E.
title Implementation of HSE second order derivatives
title_short Implementation of HSE second order derivatives
title_full Implementation of HSE second order derivatives
title_fullStr Implementation of HSE second order derivatives
title_full_unstemmed Implementation of HSE second order derivatives
title_sort implementation of hse second order derivatives
publishDate 2011
url http://hdl.handle.net/1911/61841
_version_ 1716584801653227520

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