Artykuły w czasopismach na temat „Ensemble density-functional theory”
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Oliveira, L. N., E. K. U. Gross i W. Kohn. "Ensemble-Density functional theory for excited states". International Journal of Quantum Chemistry 38, S24 (17.03.1990): 707–16. http://dx.doi.org/10.1002/qua.560382470.
Pełny tekst źródłaGould, Tim, i Stefano Pittalis. "Density-Driven Correlations in Ensemble Density Functional Theory: Insights from Simple Excitations in Atoms". Australian Journal of Chemistry 73, nr 8 (2020): 714. http://dx.doi.org/10.1071/ch19504.
Pełny tekst źródłaUlbrich, Michael, Zaiwen Wen, Chao Yang, Dennis Klöckner i Zhaosong Lu. "A Proximal Gradient Method for Ensemble Density Functional Theory". SIAM Journal on Scientific Computing 37, nr 4 (styczeń 2015): A1975—A2002. http://dx.doi.org/10.1137/14098973x.
Pełny tekst źródłaPribram-Jones, Aurora, Zeng-hui Yang, John R. Trail, Kieron Burke, Richard J. Needs i Carsten A. Ullrich. "Excitations and benchmark ensemble density functional theory for two electrons". Journal of Chemical Physics 140, nr 18 (14.05.2014): 18A541. http://dx.doi.org/10.1063/1.4872255.
Pełny tekst źródłaWhite, J. A., A. González, F. L. Román i S. Velasco. "Density-Functional Theory of Inhomogeneous Fluids in the Canonical Ensemble". Physical Review Letters 84, nr 6 (7.02.2000): 1220–23. http://dx.doi.org/10.1103/physrevlett.84.1220.
Pełny tekst źródłaHernando, J. A. "Density functional theory in the canonical ensemble: I. General formalism". Journal of Physics: Condensed Matter 14, nr 3 (24.12.2001): 303–17. http://dx.doi.org/10.1088/0953-8984/14/3/302.
Pełny tekst źródłaHeinonen, O., M. I. Lubin i M. D. Johnson. "Ensemble Density Functional Theory of the Fractional Quantum Hall Effect". Physical Review Letters 75, nr 22 (27.11.1995): 4110–13. http://dx.doi.org/10.1103/physrevlett.75.4110.
Pełny tekst źródłaGonżález, A., J. A. White, F. L. Román i S. Velasco. "Density functional theory of fluids in the isothermal-isobaric ensemble". Journal of Chemical Physics 120, nr 22 (8.06.2004): 10634–39. http://dx.doi.org/10.1063/1.1739395.
Pełny tekst źródłaLubin, M. I., O. Heinonen i M. D. Johnson. "Spin-ensemble density-functional theory for inhomogeneous quantum Hall systems". Physical Review B 56, nr 16 (15.10.1997): 10373–82. http://dx.doi.org/10.1103/physrevb.56.10373.
Pełny tekst źródłaHeinonen, O., M. I. Lubin i M. D. Johnson. "Ensemble density functional theory for inhomogeneous fractional quantum hall systems". International Journal of Quantum Chemistry 60, nr 7 (1996): 1443–55. http://dx.doi.org/10.1002/(sici)1097-461x(1996)60:7<1443::aid-qua26>3.0.co;2-3.
Pełny tekst źródłaLee, Seunghoon, Woojin Park, Hiroya Nakata, Michael Filatov i Cheol Ho Choi. "Recent advances in ensemble density functional theory and linear response theory for strong correlation". Bulletin of the Korean Chemical Society 43, nr 1 (7.11.2021): 17–34. http://dx.doi.org/10.1002/bkcs.12429.
Pełny tekst źródłaGedeon, Johannes, Jonathan Schmidt, Matthew J. P. Hodgson, Jack Wetherell, Carlos L. Benavides-Riveros i Miguel A. L. Marques. "Machine learning the derivative discontinuity of density-functional theory". Machine Learning: Science and Technology 3, nr 1 (15.12.2021): 015011. http://dx.doi.org/10.1088/2632-2153/ac3149.
Pełny tekst źródłavon Lilienfeld, O. Anatole, i Mark E. Tuckerman. "Molecular grand-canonical ensemble density functional theory and exploration of chemical space". Journal of Chemical Physics 125, nr 15 (21.10.2006): 154104. http://dx.doi.org/10.1063/1.2338537.
Pełny tekst źródłaFilatov, Michael, Seunghoon Lee, Hiroya Nakata i Cheol Ho Choi. "Computation of Molecular Electron Affinities Using an Ensemble Density Functional Theory Method". Journal of Physical Chemistry A 124, nr 38 (8.09.2020): 7795–804. http://dx.doi.org/10.1021/acs.jpca.0c06976.
Pełny tekst źródłaGould, Tim. "Approximately Self-Consistent Ensemble Density Functional Theory: Toward Inclusion of All Correlations". Journal of Physical Chemistry Letters 11, nr 22 (10.11.2020): 9907–12. http://dx.doi.org/10.1021/acs.jpclett.0c02894.
Pełny tekst źródłaFilatov, Michael, Seunghoon Lee i Cheol Ho Choi. "Computation of Molecular Ionization Energies Using an Ensemble Density Functional Theory Method". Journal of Chemical Theory and Computation 16, nr 7 (18.05.2020): 4489–504. http://dx.doi.org/10.1021/acs.jctc.0c00218.
Pełny tekst źródłaPastorczak, Ewa, i Katarzyna Pernal. "A road to a multiconfigurational ensemble density functional theory without ghost interactions". International Journal of Quantum Chemistry 116, nr 11 (19.02.2016): 880–89. http://dx.doi.org/10.1002/qua.25107.
Pełny tekst źródłaFarid, Behnam. "From the density-functional theory to `density-free' approximation schemes; a one-particle-ensemble formalism". Journal of Physics: Condensed Matter 8, nr 35 (26.08.1996): 6337–55. http://dx.doi.org/10.1088/0953-8984/8/35/005.
Pełny tekst źródłaGould, Tim, Stefano Pittalis, Julien Toulouse, Eli Kraisler i Leeor Kronik. "Asymptotic behavior of the Hartree-exchange and correlation potentials in ensemble density functional theory". Physical Chemistry Chemical Physics 21, nr 36 (2019): 19805–15. http://dx.doi.org/10.1039/c9cp03633d.
Pełny tekst źródłaMoon, Kevin, Kumar Sricharan, Kristjan Greenewald i Alfred Hero. "Ensemble Estimation of Information Divergence †". Entropy 20, nr 8 (27.07.2018): 560. http://dx.doi.org/10.3390/e20080560.
Pełny tekst źródłaChattaraj, P. K., S. Sengupta i A. Poddar. "Quantum fluid density functional theory of chemical reactivity in a two-state ensemble". Journal of Molecular Structure: THEOCHEM 501-502 (kwiecień 2000): 339–52. http://dx.doi.org/10.1016/s0166-1280(99)00444-3.
Pełny tekst źródłaWhite, J. A., i A. Gonz lez. "The extended variable space approach to density functional theory in the canonical ensemble". Journal of Physics: Condensed Matter 14, nr 46 (13.11.2002): 11907–19. http://dx.doi.org/10.1088/0953-8984/14/46/302.
Pełny tekst źródłaMarzari, Nicola, David Vanderbilt i M. C. Payne. "Ensemble Density-Functional Theory forAb InitioMolecular Dynamics of Metals and Finite-Temperature Insulators". Physical Review Letters 79, nr 7 (18.08.1997): 1337–40. http://dx.doi.org/10.1103/physrevlett.79.1337.
Pełny tekst źródłaSenjean, Bruno, Erik D. Hedegård, Md Mehboob Alam, Stefan Knecht i Emmanuel Fromager. "Combining linear interpolation with extrapolation methods in range-separated ensemble density functional theory". Molecular Physics 114, nr 7-8 (15.12.2015): 968–81. http://dx.doi.org/10.1080/00268976.2015.1119902.
Pełny tekst źródłavon Lilienfeld, O. Anatole, i M. E. Tuckerman. "Alchemical Variations of Intermolecular Energies According to Molecular Grand-Canonical Ensemble Density Functional Theory". Journal of Chemical Theory and Computation 3, nr 3 (6.04.2007): 1083–90. http://dx.doi.org/10.1021/ct700002c.
Pełny tekst źródłaHirakawa, Teruo, Teppei Suzuki, David R. Bowler i Tsuyoshi Miyazaki. "Canonical-ensemble extended Lagrangian Born–Oppenheimer molecular dynamics for the linear scaling density functional theory". Journal of Physics: Condensed Matter 29, nr 40 (1.09.2017): 405901. http://dx.doi.org/10.1088/1361-648x/aa810d.
Pełny tekst źródłaNygaard, Cecilie R., i Jeppe Olsen. "The energy, orbitals and electric properties of the ozone molecule with ensemble density functional theory". Molecular Physics 111, nr 9-11 (lipiec 2013): 1259–70. http://dx.doi.org/10.1080/00268976.2013.810792.
Pełny tekst źródłaFilatov, Michael, Fang Liu, Kwang S. Kim i Todd J. Martínez. "Self-consistent implementation of ensemble density functional theory method for multiple strongly correlated electron pairs". Journal of Chemical Physics 145, nr 24 (28.12.2016): 244104. http://dx.doi.org/10.1063/1.4972174.
Pełny tekst źródłaParagi, G., I. K. Gyémánt i V. E. VanDoren. "Investigation of exchange-correlation potentials in ensemble density functional theory: parameter fitting and excitation energy". Journal of Molecular Structure: THEOCHEM 571, nr 1-3 (sierpień 2001): 153–61. http://dx.doi.org/10.1016/s0166-1280(01)00561-9.
Pełny tekst źródłaGould, Tim. "Toward routine Kohn–Sham inversion using the “Lieb-response” approach". Journal of Chemical Physics 158, nr 6 (14.02.2023): 064102. http://dx.doi.org/10.1063/5.0134330.
Pełny tekst źródłaFilatov, Michael, Seunghoon Lee i 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, nr 8 (28.07.2021): 5123–39. http://dx.doi.org/10.1021/acs.jctc.1c00479.
Pełny tekst źródłaAlam, Md Mehboob, Killian Deur, Stefan Knecht i Emmanuel Fromager. "Combining extrapolation with ghost interaction correction in range-separated ensemble density functional theory for excited states". Journal of Chemical Physics 147, nr 20 (28.11.2017): 204105. http://dx.doi.org/10.1063/1.4999825.
Pełny tekst źródłaFilatov, Michael, Miquel Huix-Rotllant i Irene Burghardt. "Ensemble density functional theory method correctly describes bond dissociation, excited state electron transfer, and double excitations". Journal of Chemical Physics 142, nr 18 (14.05.2015): 184104. http://dx.doi.org/10.1063/1.4919773.
Pełny tekst źródłaFilatov, Michael, Fang Liu i Todd J. Martínez. "Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism". Journal of Chemical Physics 147, nr 3 (21.07.2017): 034113. http://dx.doi.org/10.1063/1.4994542.
Pełny tekst źródłaFranck, Odile, i Emmanuel Fromager. "Generalised adiabatic connection in ensemble density-functional theory for excited states: example of the H2 molecule". Molecular Physics 112, nr 12 (11.11.2013): 1684–701. http://dx.doi.org/10.1080/00268976.2013.858191.
Pełny tekst źródłaBelleflamme, Fabian, Anna-Sophia Hehn, Marcella Iannuzzi i Jürg Hutter. "A variational formulation of the Harris functional as a correction to approximate Kohn–Sham density functional theory". Journal of Chemical Physics 158, nr 5 (7.02.2023): 054111. http://dx.doi.org/10.1063/5.0122671.
Pełny tekst źródłaPerdew, John P., i Espen Sagvolden. "Exact exchange-correlation potentials in spin-density functional theory and their discontinuities at unit electron number". Canadian Journal of Chemistry 87, nr 10 (październik 2009): 1268–72. http://dx.doi.org/10.1139/v09-057.
Pełny tekst źródłaMarut, Clotilde, Bruno Senjean, Emmanuel Fromager i 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.
Pełny tekst źródłaDeur, Killian, i Emmanuel Fromager. "Ground and excited energy levels can be extracted exactly from a single ensemble density-functional theory calculation". Journal of Chemical Physics 150, nr 9 (7.03.2019): 094106. http://dx.doi.org/10.1063/1.5084312.
Pełny tekst źródłaSergiievskyi, Volodymyr P., Guillaume Jeanmairet, Maximilien Levesque i 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, nr 11 (20.05.2014): 1935–42. http://dx.doi.org/10.1021/jz500428s.
Pełny tekst źródłaDe Proft, Frank, Shubin Liu i 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, nr 8 (22.08.1997): 3000–3006. http://dx.doi.org/10.1063/1.474657.
Pełny tekst źródłaFilatov, Michael, Seung Kyu Min i 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, nr 9-12 (7.09.2018): 1128–41. http://dx.doi.org/10.1080/00268976.2018.1519200.
Pełny tekst źródłaHam, Hyung Chul, J. Adam Stephens, Gyeong S. Hwang, Jonghee Han, Suk Woo Nam i Tae Hoon Lim. "Pd ensemble effects on oxygen hydrogenation in AuPd alloys: A combined density functional theory and Monte Carlo study". Catalysis Today 165, nr 1 (maj 2011): 138–44. http://dx.doi.org/10.1016/j.cattod.2011.02.006.
Pełny tekst źródłaLiu, Fang, Michael Filatov i 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, nr 10 (14.03.2021): 104108. http://dx.doi.org/10.1063/5.0041389.
Pełny tekst źródłaBarrio, L., P. Liu, J. A. Rodríguez, J. M. Campos-Martín i 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, nr 16 (28.10.2006): 164715. http://dx.doi.org/10.1063/1.2363971.
Pełny tekst źródłaMoreira, Ibério de P. R., Ramon Costa, Michael Filatov i 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, nr 3 (10.03.2007): 764–74. http://dx.doi.org/10.1021/ct7000057.
Pełny tekst źródłaORLOV, N. Y. "Theoretical models of hot dense plasmas for inertial confinement fusion". Laser and Particle Beams 20, nr 4 (październik 2002): 547–49. http://dx.doi.org/10.1017/s0263034602204024.
Pełny tekst źródłaSzyrmer, Wanda, i Isztar Zawadzki. "Snow Studies. Part IV: Ensemble Retrieval of Snow Microphysics from Dual-Wavelength Vertically Pointing Radars". Journal of the Atmospheric Sciences 71, nr 3 (27.02.2014): 1171–86. http://dx.doi.org/10.1175/jas-d-12-0286.1.
Pełny tekst źródłaPola, Martina, Michal A. Kochman, Alessandra Picchiotti, Valentyn I. Prokhorenko, R. J. Dwayne Miller i Michael Thorwart. "Linear photoabsorption spectra and vertical excitation energies of microsolvated DNA nucleobases in aqueous solution". Journal of Theoretical and Computational Chemistry 16, nr 04 (4.04.2017): 1750028. http://dx.doi.org/10.1142/s0219633617500286.
Pełny tekst źródłaXIANG, YUANTAO, i 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, nr 32 (30.12.2010): 6291–306. http://dx.doi.org/10.1142/s021797921005764x.
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