Search Results for Density functionals.

Cover image for Simulating Complex Problems in Condensed Matter Physics: From Liquid Water to Dark Matter-Electron Interactions = Simulaciones de problemas complejos en física de materia condensada: desde agua líquida a interacciones entre materia oscura y electrones

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Simulating Complex Problems in Condensed Matter Physics: From Liquid Water to Dark Matter-Electron Interactions = Simulaciones de problemas complejos en física de materia condensada: desde agua líquida a interacciones entre materia oscura y electrones

Soto, Adrián, author.

http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10622191

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microscopic interactions with different energy density functionals, shedding light on how to improve them. We

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Theoretical and computational methods in mineral physics : geophysical applications

Wentzcovitch, Renata M., editor.

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geophysicists / John P. Perdew and Adrienn Ruzsinszky -- The Minnesota density functionals and their

15.

From electronic structure to time-dependent processes : a volume in honor of Giuseppe Del Re

Barone, Vincenzo, 1964-

ScienceDirect http://www.sciencedirect.com/science/book/9780120348367
ScienceDirect, v. 38 http://www.sciencedirect.com/science/book/9780120348381

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-by-Atom Descriptions of Molecules -- Chapter 3. From Classical Density Functionals to Adiabatic Connection Methods: The

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Exploring Excited States of Transition Metal Photocatalysts with Time Dependent Density Functional Theory

Nite, Collette M., author.

http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10751820

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. Screening different metal ligand scaffolds requires a high level of benchmarking, ensuring functionals and

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Advancing Molecular Dynamics Simulations of Aqueous Ionic Solutions

Yao, Yi, author.

http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10788675

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functionals to study the potential of mean force for NaCl ion-separation in aqueous ionic solutions. I

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Density Functional Theory and Time-Dependent DFT Modeling of Organic Photovoltaic Materials

Dai, Shuo, author.

http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10689948

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Chapter 2 validated our method. We first tried to find the density functionals that have best

19.

Ionization Potential Improved Consistent Density Functional Theory

Jin, Yifan, author.

http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqm&rft_dat=xri:pqdiss:10902807

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Kohn-Sham DFT methods, that is, to create the new density functionals of which the orbital energies are

20.

Theory and applications of computational chemistry : the first forty years

Dykstra, Clifford E.

ScienceDirect http://www.sciencedirect.com/science/book/9780444517197

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-- Progress in the development of exchange-correlation functionals / Gustavo E. Scuseria, Viktor N. Staroverov

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