Literatura académica sobre el tema "Ensemble density-functional theory"
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Artículos de revistas sobre el tema "Ensemble density-functional theory"
Oliveira, L. N., E. K. U. Gross, and W. Kohn. "Ensemble-Density functional theory for excited states." International Journal of Quantum Chemistry 38, S24 (1990): 707–16. http://dx.doi.org/10.1002/qua.560382470.
Texto completoGould, Tim, and Stefano Pittalis. "Density-Driven Correlations in Ensemble Density Functional Theory: Insights from Simple Excitations in Atoms." Australian Journal of Chemistry 73, no. 8 (2020): 714. http://dx.doi.org/10.1071/ch19504.
Texto completoUlbrich, Michael, Zaiwen Wen, Chao Yang, Dennis Klöckner, and Zhaosong Lu. "A Proximal Gradient Method for Ensemble Density Functional Theory." SIAM Journal on Scientific Computing 37, no. 4 (2015): A1975—A2002. http://dx.doi.org/10.1137/14098973x.
Texto completoPribram-Jones, Aurora, Zeng-hui Yang, John R. Trail, Kieron Burke, Richard J. Needs, and Carsten A. Ullrich. "Excitations and benchmark ensemble density functional theory for two electrons." Journal of Chemical Physics 140, no. 18 (2014): 18A541. http://dx.doi.org/10.1063/1.4872255.
Texto completoWhite, J. A., A. González, F. L. Román, and S. Velasco. "Density-Functional Theory of Inhomogeneous Fluids in the Canonical Ensemble." Physical Review Letters 84, no. 6 (2000): 1220–23. http://dx.doi.org/10.1103/physrevlett.84.1220.
Texto completoHernando, J. A. "Density functional theory in the canonical ensemble: I. General formalism." Journal of Physics: Condensed Matter 14, no. 3 (2001): 303–17. http://dx.doi.org/10.1088/0953-8984/14/3/302.
Texto completoHeinonen, O., M. I. Lubin, and M. D. Johnson. "Ensemble Density Functional Theory of the Fractional Quantum Hall Effect." Physical Review Letters 75, no. 22 (1995): 4110–13. http://dx.doi.org/10.1103/physrevlett.75.4110.
Texto completoGonżález, A., J. A. White, F. L. Román, and S. Velasco. "Density functional theory of fluids in the isothermal-isobaric ensemble." Journal of Chemical Physics 120, no. 22 (2004): 10634–39. http://dx.doi.org/10.1063/1.1739395.
Texto completoLubin, M. I., O. Heinonen, and M. D. Johnson. "Spin-ensemble density-functional theory for inhomogeneous quantum Hall systems." Physical Review B 56, no. 16 (1997): 10373–82. http://dx.doi.org/10.1103/physrevb.56.10373.
Texto completoHeinonen, O., M. I. Lubin, and M. D. Johnson. "Ensemble density functional theory for inhomogeneous fractional quantum hall systems." International Journal of Quantum Chemistry 60, no. 7 (1996): 1443–55. http://dx.doi.org/10.1002/(sici)1097-461x(1996)60:7<1443::aid-qua26>3.0.co;2-3.
Texto completoTesis sobre el tema "Ensemble density-functional theory"
Senjean, Bruno. "Development of new embedding techniques for strongly correlated electrons : from in-principle-exact formulations to practical approximations." Thesis, Strasbourg, 2018. http://www.theses.fr/2018STRAF035/document.
Texto completoLi, Zhi. "Ab initio study of the supercritical state of iron." Thesis, Lyon, 2021. http://www.theses.fr/2021LYSEN003.
Texto completoMarut, Clotilde. "La théorie de la fonctionnelle de la densité d'ensemble : une alternative pour décrire les états excités et pour pallier aux limitations des méthodes ab initio standard." Electronic Thesis or Diss., Toulouse 3, 2023. http://www.theses.fr/2023TOU30312.
Texto completoNour, Zalfa. "Modélisation de l'adsorption des molécules à fort impact sur l'environnement et la santé dans des matériaux nanoporeux en couplant des approches quantiques et classiques." Thesis, Montpellier, Ecole nationale supérieure de chimie, 2011. http://www.theses.fr/2011ENCM0001/document.
Texto completoDeur, Killian. "Etats excités en théorie de la fonctionnelle de la densité pour les ensembles : du modèle de Hubbard à l’hamiltonien exact avec séparation de portée." Thesis, Strasbourg, 2018. http://www.theses.fr/2018STRAF021/document.
Texto completoAmouzouvi, Kossi. "Ensemble density functional theory on a lattice." Thesis, 2018. https://hdl.handle.net/10539/25747.
Texto completoClarkin, OWEN. "Chemical Reaction Dynamics at the Statistical Ensemble and Molecular Frame Limits." Thesis, 2012. http://hdl.handle.net/1974/7456.
Texto completoCapítulos de libros sobre el tema "Ensemble density-functional theory"
Heinonen, O., M. I. Lubin, and M. D. Johnson. "Ensemble Density Functional Theory for Inhomogeneous Fractional Quantum Hall Systems." In Electronic Density Functional Theory. Springer US, 1998. http://dx.doi.org/10.1007/978-1-4899-0316-7_22.
Texto completoCernatic, Filip, Bruno Senjean, Vincent Robert, and Emmanuel Fromager. "Ensemble Density Functional Theory of Neutral and Charged Excitations." In Topics in Current Chemistry Collections. Springer International Publishing, 2022. http://dx.doi.org/10.1007/978-3-031-07658-9_8.
Texto completoPernal, Katarzyna, Nikitas I. Gidopoulos, and Ewa Pastorczak. "Excitation Energies of Molecules from Ensemble Density Functional Theory." In Advances in Quantum Chemistry. Elsevier, 2016. http://dx.doi.org/10.1016/bs.aiq.2015.06.001.
Texto completoTuckerman, Mark E. "Quantum ideal gases: Fermi-Dirac and Bose-Einstein statistics." In Statistical Mechanics: Theory and Molecular Simulation, 2nd ed. Oxford University PressOxford, 2023. http://dx.doi.org/10.1093/oso/9780198825562.003.0011.
Texto completoRaff, Lionel, Ranga Komanduri, Martin Hagan, and Satish Bukkapatnam. "Applications of Neural Network Fitting of Potential-Energy Surfaces." In Neural Networks in Chemical Reaction Dynamics. Oxford University Press, 2012. http://dx.doi.org/10.1093/oso/9780199765652.003.0009.
Texto completoActas de conferencias sobre el tema "Ensemble density-functional theory"
Ji, Pengfei, and Yuwen Zhang. "An Ab Initio Molecular Dynamics Simulation of Femtosecond Laser Processing of Germanium." In ASME 2013 4th International Conference on Micro/Nanoscale Heat and Mass Transfer. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/mnhmt2013-22161.
Texto completoLi, Hui, Ting Gao, Yinghua Lu, Hongzhi Li, and Zhongmin Su. "Combined Density Functional Theory and Ensembled Elman Network Correction Approach for Electronic Excitation Energies." In 2011 International Conference on Control, Automation and Systems Engineering (CASE). IEEE, 2011. http://dx.doi.org/10.1109/iccase.2011.5997564.
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