Academic literature on the topic 'Electron density functionals'
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Journal articles on the topic "Electron density functionals"
DOBSON, J. F. "ELECTRON DENSITY FUNCTIONAL THEORY." International Journal of Modern Physics B 13, no. 05n06 (March 10, 1999): 511–23. http://dx.doi.org/10.1142/s0217979299000412.
Full textSavin, Andreas, and Heinz-J�rgen Flad. "Density functionals for the Yukawa electron-electron interaction." International Journal of Quantum Chemistry 56, no. 4 (November 15, 1995): 327–32. http://dx.doi.org/10.1002/qua.560560417.
Full textReznik, I. M. "Explicit electron density functionals. Pseudowave approach." Journal of Structural Chemistry 30, no. 2 (1989): 169–72. http://dx.doi.org/10.1007/bf00761301.
Full textAPARICIO, PABLO A., XAVIER LÓPEZ, and JOSEP M. POBLET. "ABILITY OF DFT CALCULATIONS TO CORRECTLY DESCRIBE REDOX POTENTIALS AND ELECTRON (DE)LOCALIZATION IN POLYOXOMETALATES." Journal of Molecular and Engineering Materials 02, no. 01 (March 2014): 1440004. http://dx.doi.org/10.1142/s2251237314400048.
Full textLee, Donghyung, and Kieron Burke. "Finding electron affinities with approximate density functionals." Molecular Physics 108, no. 19-20 (September 30, 2010): 2687–701. http://dx.doi.org/10.1080/00268976.2010.521776.
Full textKohout, Miroslav. "Bonding indicators from electron pair density functionals." Faraday Discuss. 135 (2007): 43–54. http://dx.doi.org/10.1039/b605951c.
Full textJin, Ye, Neil Qiang Su, Zehua Chen, and Weitao Yang. "Introductory lecture: when the density of the noninteracting reference system is not the density of the physical system in density functional theory." Faraday Discussions 224 (2020): 9–26. http://dx.doi.org/10.1039/d0fd00102c.
Full textSu, Neil Qiang, Zhenyu Zhu, and Xin Xu. "Doubly hybrid density functionals that correctly describe both density and energy for atoms." Proceedings of the National Academy of Sciences 115, no. 10 (February 14, 2018): 2287–92. http://dx.doi.org/10.1073/pnas.1713047115.
Full textMedvedev, Michael G., Ivan S. Bushmarinov, Jianwei Sun, John P. Perdew, and Konstantin A. Lyssenko. "Density functional theory is straying from the path toward the exact functional." Science 355, no. 6320 (January 5, 2017): 49–52. http://dx.doi.org/10.1126/science.aah5975.
Full textNagy, Szilvia, and J�nos Pipek. "Multiresolution analysis of density operators, electron density, and energy functionals." International Journal of Quantum Chemistry 84, no. 5 (2001): 523–29. http://dx.doi.org/10.1002/qua.1406.
Full textDissertations / Theses on the topic "Electron density functionals"
Lancaster, Kelly. "Intramolecular electron transfer in mixed-valence triarylamines." Diss., Atlanta, Ga. : Georgia Institute of Technology, 2009. http://hdl.handle.net/1853/31709.
Full textCommittee Chair: Bredas, Jean-Luc; Committee Member: Kippelen, Bernard; Committee Member: Marder, Seth; Committee Member: Orlando, Thomas; Committee Member: Sherrill, David. Part of the SMARTech Electronic Thesis and Dissertation Collection.
唐素明 and So-ming Glenna Tong. "Theoretical studies of transition metal containing diatomics and DNA electron transfer." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2002. http://hub.hku.hk/bib/B31244828.
Full textDinte, Bradley Paul, and n/a. "Novel Constraints in the Search for a Van Der Waals Energy Functional." Griffith University. School of Science, 2004. http://www4.gu.edu.au:8080/adt-root/public/adt-QGU20050825.154126.
Full textWorsnop, S. Kent. "Novel tools for studying electron densities, investigation and design of exchange-correlation functionals for density functional theory." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1999. http://www.collectionscanada.ca/obj/s4/f2/dsk1/tape7/PQDD_0016/NQ49300.pdf.
Full textWatrous, Mitchell James. "Finite temperature densities via the Green's-function method with application to electron screening in plasmas /." Thesis, Connect to this title online; UW restricted, 1997. http://hdl.handle.net/1773/9705.
Full textBraden, Dale Andrew. "Part 1--Elucidation of the structure and properties of 19-electron organometallic complexes using density functional theory ; Part 2--Solvent cage effects--identification of solvent and solute characteristics which influence the recombination efficiency of geminate radicals /." view abstract or download file of text, 2000. http://wwwlib.umi.com/cr/uoregon/fullcit?p9963443.
Full textTypescript. Includes vita and abstract. Includes bibliographical references (leaves 159-176). Also available for download via the World Wide Web; free to University of Oregon users. Address:http://wwwlib.umi.com/cr/uoregon/fullcit?p9963443.
Thulasi, Sunita. "Theory of the two-dimensional airy electron gas Hartee-Fock and density-functional studies /." Diss., Columbia, Mo. : University of Missouri-Columbia, 2006. http://hdl.handle.net/10355/4111.
Full textThe entire dissertation/thesis text is included in the research.pdf file; the official abstract appears in the short.pdf file (which also appears in the research.pdf); a non-technical general description, or public abstract, appears in the public.pdf file. Title from title screen of research.pdf file viewed on (May 17, 2007) Vita. n following parenthesis in formula (LaTiO₃) should be subscript. Includes bibliographical references.
D'Acchioli, Jason S. "On the nature of the electronics structure of metal-metal quadruply bonded complexes." Connect to resource, 2005. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1126621699.
Full textTitle from first page of PDF file. Document formatted into pages; contains xii, 286 p.; also includes graphics (some col.). Includes bibliographical references (p. 273-286). Available online via OhioLINK's ETD Center
Brett, Constance M. "Investigation of the structure and bonding of metal complexes through the use of density functional theory." Connect to this title online, 2005. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1118688725.
Full textTitle from first page of PDF file. Document formatted into pages; contains xxxi, 309 p.; also includes graphics Includes bibliographical references. Available online via OhioLINK's ETD Center
Dogbe, John Kofi. "Comparing cluster and slab model geometries from density functional theory calculations of si(100)-2x1 surfaces using low-energy electron diffraction." abstract and full text PDF (free order & download UNR users only), 2007. http://0-gateway.proquest.com.innopac.library.unr.edu/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqdiss&rft_dat=xri:pqdiss:3258835.
Full textBooks on the topic "Electron density functionals"
March, Norman H. Electron density theory of atoms and molecules. London: Academic Press, 1992.
Find full textMezey, Paul G., and Beverly E. Robertson. Electron, spin and momentum densities and chemical reactivity. New York: Kluwer Academic Publishers, 2002.
Find full textKryachko, Eugene S. Energy density functional theory of many-electron systems. Dordrecht: Kluwer Academic, 1990.
Find full textChattaraj, Pratim Kumar. Chemical reactivity theory: A density functional view. Boca Raton: Taylor & Francis, 2009.
Find full textKryachko, Eugene S., and Eduardo V. Ludeña. Energy Density Functional Theory of Many-Electron Systems. Dordrecht: Springer Netherlands, 1990. http://dx.doi.org/10.1007/978-94-009-1970-9.
Full textKryachko, Eugene S. Energy Density Functional Theory of Many-Electron Systems. Dordrecht: Springer Netherlands, 1990.
Find full textK, Labanowski Jan, Andzelm J, and Ohio Supercomputer Center Workshop on Theory and Applications of Density Functional Theory in Chemistry (1990 : Columbus, Ohio), eds. Density functional methods in chemistry. New York: Springer-Verlag, 1991.
Find full textVincenzo, Barone, Bencini Alessandro 1951-, and Fantucci Piercarlo, eds. Recent advances in density functional methods. River Edge, N.J: World Scientific, 2002.
Find full textGidopoulos, N. I. The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State. Dordrecht: Springer Netherlands, 2003.
Find full textLabanowski, Jan K. Density Functional Methods in Chemistry. New York, NY: Springer New York, 1991.
Find full textBook chapters on the topic "Electron density functionals"
Avery, John, and Peter Sommer-Larsen. "Measured Electron Densities and Band Structure Calculations." In Density Matrices and Density Functionals, 693–705. Dordrecht: Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3855-7_38.
Full textHunter, Geoffrey. "The Exact Schrödinger Equation for the Electron Density." In Density Matrices and Density Functionals, 583–96. Dordrecht: Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3855-7_31.
Full textZeng, Z. H., C. C. Sun, and A. J. Coleman. "Building Up N-Electron States with Symplectic Symmetry." In Density Matrices and Density Functionals, 141–65. Dordrecht: Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3855-7_8.
Full textLudeña, Eduardo V. "Variational Principle with Built-In Pure State N-Representability Conditions. The N-Electron Case." In Density Matrices and Density Functionals, 289–304. Dordrecht: Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3855-7_15.
Full textMarch, N. H., and R. Pucci. "Asymptotic Results for Density Matrices and Electron Density in Atoms and Nearly Spherical Molecules." In Density Matrices and Density Functionals, 613–27. Dordrecht: Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3855-7_33.
Full textTschinke, Vincenzo, and Tom Ziegler. "An Evaluation of Local Electron Correlation Corrections and Non-Local Exchange Corrections to the Hartree-Fock-Slater Method from Calculations on Bond Energies and Electronic Spectra of Molecular Systems." In Density Matrices and Density Functionals, 467–77. Dordrecht: Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-3855-7_24.
Full textBach, Volker. "Mathematical Aspects of Density Functionals and Density Matrix Functionals in Quantum Chemistry." In Many-Electron Approaches in Physics, Chemistry and Mathematics, 219–34. Cham: Springer International Publishing, 2014. http://dx.doi.org/10.1007/978-3-319-06379-9_12.
Full textGross, E. K. U., T. Kreibich, M. Lein, and M. Petersilka. "Orbital Functionals in Static and Time-Dependent Density Functional Theory." In Electron Correlations and Materials Properties, 393–427. Boston, MA: Springer US, 1999. http://dx.doi.org/10.1007/978-1-4615-4715-0_24.
Full textChakraborty, D., R. Cuevas-Saavedra, and P. W. Ayers. "Kinetic Energy Density Functionals from Models for the One-Electron Reduced Density Matrix." In Many-body Approaches at Different Scales, 199–208. Cham: Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-319-72374-7_17.
Full textKarasiev, Valentin V., Debajit Chakraborty, and S. B. Trickey. "Progress on New Approaches to Old Ideas: Orbital-Free Density Functionals." In Many-Electron Approaches in Physics, Chemistry and Mathematics, 113–34. Cham: Springer International Publishing, 2014. http://dx.doi.org/10.1007/978-3-319-06379-9_6.
Full textConference papers on the topic "Electron density functionals"
March, N. H. "Electron confinement: Models of kinetic and exchange energy functionals." In Density functional theory and its application to materials. AIP, 2001. http://dx.doi.org/10.1063/1.1390179.
Full textTHAKKAR, AJIT J. "DENSITY FUNCTIONALS FOR MOMENTS OF THE ELECTRON MOMENTUM DISTRIBUTION." In Proceedings of the International Conference (ICCMSE 2003). WORLD SCIENTIFIC, 2003. http://dx.doi.org/10.1142/9789812704658_0136.
Full textMarković, Svetlana, and Jelena Tošović. "CHLOROGENIC ACID – APPLICATION OF CONTEMPORARY DENSITY FUNCTIONALS TO A SINGLE MOLECULE." In 1st INTERNATIONAL Conference on Chemo and BioInformatics. Institute for Information Technologies, University of Kragujevac,, 2021. http://dx.doi.org/10.46793/iccbi21.081m.
Full textGao, Feng, Jianmin Qu, and Matthew Yao. "Conducting Properties of a Contact Between Open-End Carbon Nanotube and Various Electrodes." In ASME 2009 International Mechanical Engineering Congress and Exposition. ASMEDC, 2009. http://dx.doi.org/10.1115/imece2009-11117.
Full textDevreese, J. T. "Many interacting electrons in a quantum dot." In Density functional theory and its application to materials. AIP, 2001. http://dx.doi.org/10.1063/1.1390182.
Full textLouie, Steven G. "Ab initio study of optical excitations: Role of electron-hole interaction." In Density functional theory and its application to materials. AIP, 2001. http://dx.doi.org/10.1063/1.1390185.
Full textHe, Yi, and Taofang Zeng. "Modeling Optical Properties of Small Metallic Nanoparticles Based on Density Functional Theory." In ASME/JSME 2007 Thermal Engineering Heat Transfer Summer Conference collocated with the ASME 2007 InterPACK Conference. ASMEDC, 2007. http://dx.doi.org/10.1115/ht2007-32843.
Full textBachelet, Giovanni B. "Model static structure factors and pair-correlation functions for the unpolarized homogeneous electron gas." In Density functional theory and its application to materials. AIP, 2001. http://dx.doi.org/10.1063/1.1390176.
Full textKrieger, Joseph B. "Construction and application of an accurate self-interaction-corrected correlation energy functional based on an electron gas with a gap." In Density functional theory and its application to materials. AIP, 2001. http://dx.doi.org/10.1063/1.1390178.
Full textKumar, S. "Theoretical Investigation of Ballistic Electron Transport in Au and Ag Nanoribbons." In Functional Materials and Applied Physics. Materials Research Forum LLC, 2022. http://dx.doi.org/10.21741/9781644901878-5.
Full textReports on the topic "Electron density functionals"
Ringnalda, Murco N. Novel Electron Correlation Methods: Multiconfigurational Density Functional Theory. Fort Belvoir, VA: Defense Technical Information Center, April 1997. http://dx.doi.org/10.21236/ada329569.
Full textSchutt, Timothy C., and Manoj K. Shukla. Computational Investigation on Interactions Between Some Munitions Compounds and Humic Substances. Engineer Research and Development Center (U.S.), February 2021. http://dx.doi.org/10.21079/11681/39703.
Full textMaitra, Neepa T. Electron-Ion Dynamics with Time-Dependent Density Functional Theory: Towards Predictive Solar Cell Modeling. Office of Scientific and Technical Information (OSTI), July 2016. http://dx.doi.org/10.2172/1467834.
Full textMaitra, Neepa. Electron-Ion Dynamics with Time-Dependent Density Functional Theory: Towards Predictive Solar Cell Modeling: Final Technical Report. Office of Scientific and Technical Information (OSTI), July 2016. http://dx.doi.org/10.2172/1262274.
Full textWeinlandt, Thomas, Dan Kaplan, and Venkataraman Swaminathan. A Method to Formulate the Unit Cell for Density Functional Theory (DFT) Calculations of the Electronic Band Structure of Heterostructures of Two-dimensional Nanosheets. Fort Belvoir, VA: Defense Technical Information Center, April 2015. http://dx.doi.org/10.21236/ada623945.
Full textYao, Yongxin. Thermodynamic prediction of glass formation tendency, cluster-in-jellium model for metallic glasses, ab initio tight-binding calculations, and new density functional theory development for systems with strong electron correlation. Office of Scientific and Technical Information (OSTI), January 2009. http://dx.doi.org/10.2172/972073.
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