Artigos de revistas sobre o tema "Ensemble density-functional theory"
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Oliveira, L. N., E. K. U. Gross e W. Kohn. "Ensemble-Density functional theory for excited states". International Journal of Quantum Chemistry 38, S24 (17 de março de 1990): 707–16. http://dx.doi.org/10.1002/qua.560382470.
Texto completo da fonteGould, Tim, e Stefano Pittalis. "Density-Driven Correlations in Ensemble Density Functional Theory: Insights from Simple Excitations in Atoms". Australian Journal of Chemistry 73, n.º 8 (2020): 714. http://dx.doi.org/10.1071/ch19504.
Texto completo da fonteUlbrich, Michael, Zaiwen Wen, Chao Yang, Dennis Klöckner e Zhaosong Lu. "A Proximal Gradient Method for Ensemble Density Functional Theory". SIAM Journal on Scientific Computing 37, n.º 4 (janeiro de 2015): A1975—A2002. http://dx.doi.org/10.1137/14098973x.
Texto completo da fontePribram-Jones, Aurora, Zeng-hui Yang, John R. Trail, Kieron Burke, Richard J. Needs e Carsten A. Ullrich. "Excitations and benchmark ensemble density functional theory for two electrons". Journal of Chemical Physics 140, n.º 18 (14 de maio de 2014): 18A541. http://dx.doi.org/10.1063/1.4872255.
Texto completo da fonteWhite, J. A., A. González, F. L. Román e S. Velasco. "Density-Functional Theory of Inhomogeneous Fluids in the Canonical Ensemble". Physical Review Letters 84, n.º 6 (7 de fevereiro de 2000): 1220–23. http://dx.doi.org/10.1103/physrevlett.84.1220.
Texto completo da fonteHernando, J. A. "Density functional theory in the canonical ensemble: I. General formalism". Journal of Physics: Condensed Matter 14, n.º 3 (24 de dezembro de 2001): 303–17. http://dx.doi.org/10.1088/0953-8984/14/3/302.
Texto completo da fonteHeinonen, O., M. I. Lubin e M. D. Johnson. "Ensemble Density Functional Theory of the Fractional Quantum Hall Effect". Physical Review Letters 75, n.º 22 (27 de novembro de 1995): 4110–13. http://dx.doi.org/10.1103/physrevlett.75.4110.
Texto completo da fonteGonżález, A., J. A. White, F. L. Román e S. Velasco. "Density functional theory of fluids in the isothermal-isobaric ensemble". Journal of Chemical Physics 120, n.º 22 (8 de junho de 2004): 10634–39. http://dx.doi.org/10.1063/1.1739395.
Texto completo da fonteLubin, M. I., O. Heinonen e M. D. Johnson. "Spin-ensemble density-functional theory for inhomogeneous quantum Hall systems". Physical Review B 56, n.º 16 (15 de outubro de 1997): 10373–82. http://dx.doi.org/10.1103/physrevb.56.10373.
Texto completo da fonteHeinonen, O., M. I. Lubin e M. D. Johnson. "Ensemble density functional theory for inhomogeneous fractional quantum hall systems". International Journal of Quantum Chemistry 60, n.º 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 completo da fonteLee, Seunghoon, Woojin Park, Hiroya Nakata, Michael Filatov e Cheol Ho Choi. "Recent advances in ensemble density functional theory and linear response theory for strong correlation". Bulletin of the Korean Chemical Society 43, n.º 1 (7 de novembro de 2021): 17–34. http://dx.doi.org/10.1002/bkcs.12429.
Texto completo da fonteGedeon, Johannes, Jonathan Schmidt, Matthew J. P. Hodgson, Jack Wetherell, Carlos L. Benavides-Riveros e Miguel A. L. Marques. "Machine learning the derivative discontinuity of density-functional theory". Machine Learning: Science and Technology 3, n.º 1 (15 de dezembro de 2021): 015011. http://dx.doi.org/10.1088/2632-2153/ac3149.
Texto completo da fontevon Lilienfeld, O. Anatole, e Mark E. Tuckerman. "Molecular grand-canonical ensemble density functional theory and exploration of chemical space". Journal of Chemical Physics 125, n.º 15 (21 de outubro de 2006): 154104. http://dx.doi.org/10.1063/1.2338537.
Texto completo da fonteFilatov, Michael, Seunghoon Lee, Hiroya Nakata e Cheol Ho Choi. "Computation of Molecular Electron Affinities Using an Ensemble Density Functional Theory Method". Journal of Physical Chemistry A 124, n.º 38 (8 de setembro de 2020): 7795–804. http://dx.doi.org/10.1021/acs.jpca.0c06976.
Texto completo da fonteGould, Tim. "Approximately Self-Consistent Ensemble Density Functional Theory: Toward Inclusion of All Correlations". Journal of Physical Chemistry Letters 11, n.º 22 (10 de novembro de 2020): 9907–12. http://dx.doi.org/10.1021/acs.jpclett.0c02894.
Texto completo da fonteFilatov, Michael, Seunghoon Lee e Cheol Ho Choi. "Computation of Molecular Ionization Energies Using an Ensemble Density Functional Theory Method". Journal of Chemical Theory and Computation 16, n.º 7 (18 de maio de 2020): 4489–504. http://dx.doi.org/10.1021/acs.jctc.0c00218.
Texto completo da fontePastorczak, Ewa, e Katarzyna Pernal. "A road to a multiconfigurational ensemble density functional theory without ghost interactions". International Journal of Quantum Chemistry 116, n.º 11 (19 de fevereiro de 2016): 880–89. http://dx.doi.org/10.1002/qua.25107.
Texto completo da fonteFarid, Behnam. "From the density-functional theory to `density-free' approximation schemes; a one-particle-ensemble formalism". Journal of Physics: Condensed Matter 8, n.º 35 (26 de agosto de 1996): 6337–55. http://dx.doi.org/10.1088/0953-8984/8/35/005.
Texto completo da fonteGould, Tim, Stefano Pittalis, Julien Toulouse, Eli Kraisler e Leeor Kronik. "Asymptotic behavior of the Hartree-exchange and correlation potentials in ensemble density functional theory". Physical Chemistry Chemical Physics 21, n.º 36 (2019): 19805–15. http://dx.doi.org/10.1039/c9cp03633d.
Texto completo da fonteMoon, Kevin, Kumar Sricharan, Kristjan Greenewald e Alfred Hero. "Ensemble Estimation of Information Divergence †". Entropy 20, n.º 8 (27 de julho de 2018): 560. http://dx.doi.org/10.3390/e20080560.
Texto completo da fonteChattaraj, P. K., S. Sengupta e A. Poddar. "Quantum fluid density functional theory of chemical reactivity in a two-state ensemble". Journal of Molecular Structure: THEOCHEM 501-502 (abril de 2000): 339–52. http://dx.doi.org/10.1016/s0166-1280(99)00444-3.
Texto completo da fonteWhite, J. A., e A. Gonz lez. "The extended variable space approach to density functional theory in the canonical ensemble". Journal of Physics: Condensed Matter 14, n.º 46 (13 de novembro de 2002): 11907–19. http://dx.doi.org/10.1088/0953-8984/14/46/302.
Texto completo da fonteMarzari, Nicola, David Vanderbilt e M. C. Payne. "Ensemble Density-Functional Theory forAb InitioMolecular Dynamics of Metals and Finite-Temperature Insulators". Physical Review Letters 79, n.º 7 (18 de agosto de 1997): 1337–40. http://dx.doi.org/10.1103/physrevlett.79.1337.
Texto completo da fonteSenjean, Bruno, Erik D. Hedegård, Md Mehboob Alam, Stefan Knecht e Emmanuel Fromager. "Combining linear interpolation with extrapolation methods in range-separated ensemble density functional theory". Molecular Physics 114, n.º 7-8 (15 de dezembro de 2015): 968–81. http://dx.doi.org/10.1080/00268976.2015.1119902.
Texto completo da fontevon Lilienfeld, O. Anatole, e M. E. Tuckerman. "Alchemical Variations of Intermolecular Energies According to Molecular Grand-Canonical Ensemble Density Functional Theory". Journal of Chemical Theory and Computation 3, n.º 3 (6 de abril de 2007): 1083–90. http://dx.doi.org/10.1021/ct700002c.
Texto completo da fonteHirakawa, Teruo, Teppei Suzuki, David R. Bowler e Tsuyoshi Miyazaki. "Canonical-ensemble extended Lagrangian Born–Oppenheimer molecular dynamics for the linear scaling density functional theory". Journal of Physics: Condensed Matter 29, n.º 40 (1 de setembro de 2017): 405901. http://dx.doi.org/10.1088/1361-648x/aa810d.
Texto completo da fonteNygaard, Cecilie R., e Jeppe Olsen. "The energy, orbitals and electric properties of the ozone molecule with ensemble density functional theory". Molecular Physics 111, n.º 9-11 (julho de 2013): 1259–70. http://dx.doi.org/10.1080/00268976.2013.810792.
Texto completo da fonteFilatov, Michael, Fang Liu, Kwang S. Kim e Todd J. Martínez. "Self-consistent implementation of ensemble density functional theory method for multiple strongly correlated electron pairs". Journal of Chemical Physics 145, n.º 24 (28 de dezembro de 2016): 244104. http://dx.doi.org/10.1063/1.4972174.
Texto completo da fonteParagi, G., I. K. Gyémánt e V. E. VanDoren. "Investigation of exchange-correlation potentials in ensemble density functional theory: parameter fitting and excitation energy". Journal of Molecular Structure: THEOCHEM 571, n.º 1-3 (agosto de 2001): 153–61. http://dx.doi.org/10.1016/s0166-1280(01)00561-9.
Texto completo da fonteGould, Tim. "Toward routine Kohn–Sham inversion using the “Lieb-response” approach". Journal of Chemical Physics 158, n.º 6 (14 de fevereiro de 2023): 064102. http://dx.doi.org/10.1063/5.0134330.
Texto completo da fonteFilatov, Michael, Seunghoon Lee e Cheol Ho Choi. "Description of Sudden Polarization in the Excited Electronic States with an Ensemble Density Functional Theory Method". Journal of Chemical Theory and Computation 17, n.º 8 (28 de julho de 2021): 5123–39. http://dx.doi.org/10.1021/acs.jctc.1c00479.
Texto completo da fonteAlam, Md Mehboob, Killian Deur, Stefan Knecht e Emmanuel Fromager. "Combining extrapolation with ghost interaction correction in range-separated ensemble density functional theory for excited states". Journal of Chemical Physics 147, n.º 20 (28 de novembro de 2017): 204105. http://dx.doi.org/10.1063/1.4999825.
Texto completo da fonteFilatov, Michael, Miquel Huix-Rotllant e Irene Burghardt. "Ensemble density functional theory method correctly describes bond dissociation, excited state electron transfer, and double excitations". Journal of Chemical Physics 142, n.º 18 (14 de maio de 2015): 184104. http://dx.doi.org/10.1063/1.4919773.
Texto completo da fonteFilatov, Michael, Fang Liu e Todd J. Martínez. "Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism". Journal of Chemical Physics 147, n.º 3 (21 de julho de 2017): 034113. http://dx.doi.org/10.1063/1.4994542.
Texto completo da fonteFranck, Odile, e Emmanuel Fromager. "Generalised adiabatic connection in ensemble density-functional theory for excited states: example of the H2 molecule". Molecular Physics 112, n.º 12 (11 de novembro de 2013): 1684–701. http://dx.doi.org/10.1080/00268976.2013.858191.
Texto completo da fonteBelleflamme, Fabian, Anna-Sophia Hehn, Marcella Iannuzzi e Jürg Hutter. "A variational formulation of the Harris functional as a correction to approximate Kohn–Sham density functional theory". Journal of Chemical Physics 158, n.º 5 (7 de fevereiro de 2023): 054111. http://dx.doi.org/10.1063/5.0122671.
Texto completo da fontePerdew, John P., e Espen Sagvolden. "Exact exchange-correlation potentials in spin-density functional theory and their discontinuities at unit electron number". Canadian Journal of Chemistry 87, n.º 10 (outubro de 2009): 1268–72. http://dx.doi.org/10.1139/v09-057.
Texto completo da fonteMarut, Clotilde, Bruno Senjean, Emmanuel Fromager e Pierre-François Loos. "Weight dependence of local exchange–correlation functionals in ensemble density-functional theory: double excitations in two-electron systems". Faraday Discussions 224 (2020): 402–23. http://dx.doi.org/10.1039/d0fd00059k.
Texto completo da fonteDeur, Killian, e Emmanuel Fromager. "Ground and excited energy levels can be extracted exactly from a single ensemble density-functional theory calculation". Journal of Chemical Physics 150, n.º 9 (7 de março de 2019): 094106. http://dx.doi.org/10.1063/1.5084312.
Texto completo da fonteSergiievskyi, Volodymyr P., Guillaume Jeanmairet, Maximilien Levesque e Daniel Borgis. "Fast Computation of Solvation Free Energies with Molecular Density Functional Theory: Thermodynamic-Ensemble Partial Molar Volume Corrections". Journal of Physical Chemistry Letters 5, n.º 11 (20 de maio de 2014): 1935–42. http://dx.doi.org/10.1021/jz500428s.
Texto completo da fonteDe Proft, Frank, Shubin Liu e Robert G. Parr. "Chemical potential, hardness, hardness and softness kernel and local hardness in the isomorphic ensemble of density functional theory". Journal of Chemical Physics 107, n.º 8 (22 de agosto de 1997): 3000–3006. http://dx.doi.org/10.1063/1.474657.
Texto completo da fonteFilatov, Michael, Seung Kyu Min e Kwang S. Kim. "Non-adiabatic dynamics of ring opening in cyclohexa-1,3-diene described by an ensemble density-functional theory method". Molecular Physics 117, n.º 9-12 (7 de setembro de 2018): 1128–41. http://dx.doi.org/10.1080/00268976.2018.1519200.
Texto completo da fonteHam, Hyung Chul, J. Adam Stephens, Gyeong S. Hwang, Jonghee Han, Suk Woo Nam e Tae Hoon Lim. "Pd ensemble effects on oxygen hydrogenation in AuPd alloys: A combined density functional theory and Monte Carlo study". Catalysis Today 165, n.º 1 (maio de 2011): 138–44. http://dx.doi.org/10.1016/j.cattod.2011.02.006.
Texto completo da fonteLiu, Fang, Michael Filatov e Todd J. Martínez. "Analytical derivatives of the individual state energies in ensemble density functional theory. II. Implementation on graphical processing units (GPUs)". Journal of Chemical Physics 154, n.º 10 (14 de março de 2021): 104108. http://dx.doi.org/10.1063/5.0041389.
Texto completo da fonteBarrio, L., P. Liu, J. A. Rodríguez, J. M. Campos-Martín e J. L. G. Fierro. "A density functional theory study of the dissociation of H2 on gold clusters: Importance of fluxionality and ensemble effects". Journal of Chemical Physics 125, n.º 16 (28 de outubro de 2006): 164715. http://dx.doi.org/10.1063/1.2363971.
Texto completo da fonteMoreira, Ibério de P. R., Ramon Costa, Michael Filatov e Francesc Illas. "Restricted Ensemble-Referenced Kohn−Sham versus Broken Symmetry Approaches in Density Functional Theory: Magnetic Coupling in Cu Binuclear Complexes". Journal of Chemical Theory and Computation 3, n.º 3 (10 de março de 2007): 764–74. http://dx.doi.org/10.1021/ct7000057.
Texto completo da fonteORLOV, N. Y. "Theoretical models of hot dense plasmas for inertial confinement fusion". Laser and Particle Beams 20, n.º 4 (outubro de 2002): 547–49. http://dx.doi.org/10.1017/s0263034602204024.
Texto completo da fonteSzyrmer, Wanda, e Isztar Zawadzki. "Snow Studies. Part IV: Ensemble Retrieval of Snow Microphysics from Dual-Wavelength Vertically Pointing Radars". Journal of the Atmospheric Sciences 71, n.º 3 (27 de fevereiro de 2014): 1171–86. http://dx.doi.org/10.1175/jas-d-12-0286.1.
Texto completo da fontePola, Martina, Michal A. Kochman, Alessandra Picchiotti, Valentyn I. Prokhorenko, R. J. Dwayne Miller e Michael Thorwart. "Linear photoabsorption spectra and vertical excitation energies of microsolvated DNA nucleobases in aqueous solution". Journal of Theoretical and Computational Chemistry 16, n.º 04 (4 de abril de 2017): 1750028. http://dx.doi.org/10.1142/s0219633617500286.
Texto completo da fonteXIANG, YUANTAO, e A. JAMNIK. "STRINGENT VERIFICATION OF THIRD ORDER + SECOND ORDER PERTURBATION DENSITY FUNCTION THEORY: BASED ON SHORT-RANGE SQUARE WELL POTENTIAL". International Journal of Modern Physics B 24, n.º 32 (30 de dezembro de 2010): 6291–306. http://dx.doi.org/10.1142/s021797921005764x.
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