Journal articles on the topic 'Density embedding'
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Knizia, Gerald, and Garnet Kin-Lic Chan. "Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory." Journal of Chemical Theory and Computation 9, no. 3 (February 21, 2013): 1428–32. http://dx.doi.org/10.1021/ct301044e.
Full textYe, Hong-Zhou, Matthew Welborn, Nathan D. Ricke, and Troy Van Voorhis. "Incremental embedding: A density matrix embedding scheme for molecules." Journal of Chemical Physics 149, no. 19 (November 21, 2018): 194108. http://dx.doi.org/10.1063/1.5053992.
Full textDžamonja, Mirna. "Isomorphic Universality and the Number of Pairwise Nonisomorphic Models in the Class of Banach Spaces." Abstract and Applied Analysis 2014 (2014): 1–11. http://dx.doi.org/10.1155/2014/184071.
Full textArtiukhin, Denis G., Christoph R. Jacob, and Johannes Neugebauer. "Excitation energies from frozen-density embedding with accurate embedding potentials." Journal of Chemical Physics 142, no. 23 (June 21, 2015): 234101. http://dx.doi.org/10.1063/1.4922429.
Full textLaricchia, S., E. Fabiano, and F. Della Sala. "Frozen density embedding with hybrid functionals." Journal of Chemical Physics 133, no. 16 (October 28, 2010): 164111. http://dx.doi.org/10.1063/1.3494537.
Full textCulpitt, Tanner, Kurt R. Brorsen, Michael V. Pak, and Sharon Hammes-Schiffer. "Multicomponent density functional theory embedding formulation." Journal of Chemical Physics 145, no. 4 (July 28, 2016): 044106. http://dx.doi.org/10.1063/1.4958952.
Full textHršak, Dalibor, Jógvan Magnus Haugaard Olsen, and Jacob Kongsted. "Polarizable Density Embedding Coupled Cluster Method." Journal of Chemical Theory and Computation 14, no. 3 (February 14, 2018): 1351–60. http://dx.doi.org/10.1021/acs.jctc.7b01153.
Full textHedegård, Erik D., and Markus Reiher. "Polarizable Embedding Density Matrix Renormalization Group." Journal of Chemical Theory and Computation 12, no. 9 (September 2016): 4242–53. http://dx.doi.org/10.1021/acs.jctc.6b00476.
Full textIannuzzi, Marcella, Barbara Kirchner, and Jürg Hutter. "Density functional embedding for molecular systems." Chemical Physics Letters 421, no. 1-3 (April 2006): 16–20. http://dx.doi.org/10.1016/j.cplett.2005.08.155.
Full textNiffenegger, K., Y. Oueis, J. Nafziger, and A. Wasserman. "Density embedding with constrained chemical potential." Molecular Physics 117, no. 15-16 (May 21, 2019): 2188–94. http://dx.doi.org/10.1080/00268976.2019.1618939.
Full textZech, Alexander, Francesco Aquilante, and Tomasz A. Wesolowski. "Homogeneity properties of the embedding potential in frozen-density embedding theory." Molecular Physics 114, no. 7-8 (December 22, 2015): 1199–206. http://dx.doi.org/10.1080/00268976.2015.1125027.
Full textSekaran, Sajanthan, Matthieu Saubanère, and Emmanuel Fromager. "Local Potential Functional Embedding Theory: A Self-Consistent Flavor of Density Functional Theory for Lattices without Density Functionals." Computation 10, no. 3 (March 18, 2022): 45. http://dx.doi.org/10.3390/computation10030045.
Full textGeng, Hao, and Quan-lin Jie. "An optimized cluster density matrix embedding theory." Chinese Physics B 30, no. 9 (September 1, 2021): 090305. http://dx.doi.org/10.1088/1674-1056/ac0cdc.
Full textPal, Partha Pratim, Pengchong Liu, and Lasse Jensen. "Polarizable Frozen Density Embedding with External Orthogonalization." Journal of Chemical Theory and Computation 15, no. 12 (October 22, 2019): 6588–96. http://dx.doi.org/10.1021/acs.jctc.9b00472.
Full textRoncero, O., A. Zanchet, P. Villarreal, and A. Aguado. "A density-division embedding potential inversion technique." Journal of Chemical Physics 131, no. 23 (December 21, 2009): 234110. http://dx.doi.org/10.1063/1.3274823.
Full textReinholdt, Peter, Frederik Kamper Jørgensen, Jacob Kongsted, and Jógvan Magnus Haugaard Olsen. "Polarizable Density Embedding for Large Biomolecular Systems." Journal of Chemical Theory and Computation 16, no. 10 (September 29, 2020): 5999–6006. http://dx.doi.org/10.1021/acs.jctc.0c00763.
Full textHöfener, Sebastian, and Lucas Visscher. "Wave Function Frozen-Density Embedding: Coupled Excitations." Journal of Chemical Theory and Computation 12, no. 2 (January 3, 2016): 549–57. http://dx.doi.org/10.1021/acs.jctc.5b00821.
Full textCrawford, T. Daniel, Ashutosh Kumar, Kevin P. Hannon, Sebastian Höfener, and Lucas Visscher. "Frozen-Density Embedding Potentials and Chiroptical Properties." Journal of Chemical Theory and Computation 11, no. 11 (October 20, 2015): 5305–15. http://dx.doi.org/10.1021/acs.jctc.5b00845.
Full textTheophilou, Iris, Teresa E. Reinhard, Angel Rubio, and Michael Ruggenthaler. "Approximations based on density-matrix embedding theory for density-functional theories." Electronic Structure 3, no. 3 (August 31, 2021): 035001. http://dx.doi.org/10.1088/2516-1075/ac1660.
Full textYu, Kuang, and Emily A. Carter. "Extending density functional embedding theory for covalently bonded systems." Proceedings of the National Academy of Sciences 114, no. 51 (December 4, 2017): E10861—E10870. http://dx.doi.org/10.1073/pnas.1712611114.
Full textCui, Zhi-Hao, Tianyu Zhu, and Garnet Kin-Lic Chan. "Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory." Journal of Chemical Theory and Computation 16, no. 1 (December 9, 2019): 119–29. http://dx.doi.org/10.1021/acs.jctc.9b00933.
Full textTrail, J. R., and D. M. Bird. "Density-functional embedding using a plane-wave basis." Physical Review B 62, no. 24 (December 15, 2000): 16402–11. http://dx.doi.org/10.1103/physrevb.62.16402.
Full textHenderson, Thomas M. "Embedding wave function theory in density functional theory." Journal of Chemical Physics 125, no. 1 (July 7, 2006): 014105. http://dx.doi.org/10.1063/1.2209688.
Full textManby, Frederick R., Martina Stella, Jason D. Goodpaster, and Thomas F. Miller. "A Simple, Exact Density-Functional-Theory Embedding Scheme." Journal of Chemical Theory and Computation 8, no. 8 (July 20, 2012): 2564–68. http://dx.doi.org/10.1021/ct300544e.
Full textBulik, Ireneusz W., Weibing Chen, and Gustavo E. Scuseria. "Electron correlation in solids via density embedding theory." Journal of Chemical Physics 141, no. 5 (August 7, 2014): 054113. http://dx.doi.org/10.1063/1.4891861.
Full textPennifold, Robert C. R., Simon J. Bennie, Thomas F. Miller, and Frederick R. Manby. "Correcting density-driven errors in projection-based embedding." Journal of Chemical Physics 146, no. 8 (February 28, 2017): 084113. http://dx.doi.org/10.1063/1.4974929.
Full textSenjean, Bruno, Masahisa Tsuchiizu, Vincent Robert, and Emmanuel Fromager. "Local density approximation in site-occupation embedding theory." Molecular Physics 115, no. 1-2 (May 13, 2016): 48–62. http://dx.doi.org/10.1080/00268976.2016.1182224.
Full textMordovina, Uliana, Teresa E. Reinhard, Iris Theophilou, Heiko Appel, and Angel Rubio. "Self-Consistent Density-Functional Embedding: A Novel Approach for Density-Functional Approximations." Journal of Chemical Theory and Computation 15, no. 10 (September 6, 2019): 5209–20. http://dx.doi.org/10.1021/acs.jctc.9b00063.
Full textFink, Karin, and Sebastian Höfener. "Combining wavefunction frozen-density embedding with one-dimensional periodicity." Journal of Chemical Physics 154, no. 10 (March 14, 2021): 104114. http://dx.doi.org/10.1063/5.0041501.
Full textFabiano, Eduardo, Savio Laricchia, and Fabio Della Sala. "Frozen density embedding with non-integer subsystems’ particle numbers." Journal of Chemical Physics 140, no. 11 (March 21, 2014): 114101. http://dx.doi.org/10.1063/1.4868033.
Full textKovyrshin, Arseny, and Johannes Neugebauer. "Analytical gradients for excitation energies from frozen-density embedding." Physical Chemistry Chemical Physics 18, no. 31 (2016): 20955–75. http://dx.doi.org/10.1039/c6cp00392c.
Full textAquilante, Francesco, and Tomasz A. Wesołowski. "Self-consistency in frozen-density embedding theory based calculations." Journal of Chemical Physics 135, no. 8 (August 28, 2011): 084120. http://dx.doi.org/10.1063/1.3624888.
Full textTsuchimochi, Takashi, Matthew Welborn, and Troy Van Voorhis. "Density matrix embedding in an antisymmetrized geminal power bath." Journal of Chemical Physics 143, no. 2 (July 14, 2015): 024107. http://dx.doi.org/10.1063/1.4926650.
Full textWesolowski, Tomasz A. "On the Correlation Potential in Frozen-Density Embedding Theory." Journal of Chemical Theory and Computation 16, no. 11 (September 28, 2020): 6880–85. http://dx.doi.org/10.1021/acs.jctc.0c00754.
Full textXu, Zhuo, Yangping Li, Tingting Tan, and Zhengtang Liu. "Embedding germanium in graphene: A density functional theory study." Applied Surface Science 399 (March 2017): 742–50. http://dx.doi.org/10.1016/j.apsusc.2016.12.149.
Full textHeuser, Johannes, and Sebastian Höfener. "Communication: Biological applications of coupled-cluster frozen-density embedding." Journal of Chemical Physics 148, no. 14 (April 14, 2018): 141101. http://dx.doi.org/10.1063/1.5026651.
Full textTamukong, Patrick K., Yuriy G. Khait, and Mark R. Hoffmann. "Density Differences in Embedding Theory with External Orbital Orthogonality." Journal of Physical Chemistry A 118, no. 39 (August 11, 2014): 9182–200. http://dx.doi.org/10.1021/jp5062495.
Full textZhang, Linhai, Deyu Zhou, Yulan He, and Zeng Yang. "MERL: Multimodal Event Representation Learning in Heterogeneous Embedding Spaces." Proceedings of the AAAI Conference on Artificial Intelligence 35, no. 16 (May 18, 2021): 14420–27. http://dx.doi.org/10.1609/aaai.v35i16.17695.
Full textPernal, Katarzyna. "Reduced density matrix embedding. General formalism and inter-domain correlation functional." Physical Chemistry Chemical Physics 18, no. 31 (2016): 21111–21. http://dx.doi.org/10.1039/c6cp00524a.
Full textBensberg, Moritz, and Johannes Neugebauer. "Density functional theory based embedding approaches for transition-metal complexes." Physical Chemistry Chemical Physics 22, no. 45 (2020): 26093–103. http://dx.doi.org/10.1039/d0cp05188h.
Full textDresselhaus, Thomas, Johannes Neugebauer, Stefan Knecht, Sebastian Keller, Yingjin Ma, and Markus Reiher. "Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment." Journal of Chemical Physics 142, no. 4 (January 28, 2015): 044111. http://dx.doi.org/10.1063/1.4906152.
Full textDąbrowski, Mikołaj, Piotr Rogala, Ryszard Uklejewski, Adam Patalas, Mariusz Winiecki, and Bartosz Gapiński. "Subchondral Bone Relative Area and Density in Human Osteoarthritic Femoral Heads Assessed with Micro-CT before and after Mechanical Embedding of the Innovative Multi-Spiked Connecting Scaffold for Resurfacing THA Endoprostheses: A Pilot Study." Journal of Clinical Medicine 10, no. 13 (June 30, 2021): 2937. http://dx.doi.org/10.3390/jcm10132937.
Full textEgidi, Franco, Sara Angelico, Piero Lafiosca, Tommaso Giovannini, and Chiara Cappelli. "A polarizable three-layer frozen density embedding/molecular mechanics approach." Journal of Chemical Physics 154, no. 16 (April 28, 2021): 164107. http://dx.doi.org/10.1063/5.0045574.
Full textZhang, Kaitai, Bin Wang, and C. C. Jay Kuo. "PEDENet: Image anomaly localization via patch embedding and density estimation." Pattern Recognition Letters 153 (January 2022): 144–50. http://dx.doi.org/10.1016/j.patrec.2021.11.030.
Full textJacob, Christoph R., and Lucas Visscher. "Calculation of nuclear magnetic resonance shieldings using frozen-density embedding." Journal of Chemical Physics 125, no. 19 (November 21, 2006): 194104. http://dx.doi.org/10.1063/1.2370947.
Full textBulo, Rosa E., Christoph R. Jacob, and Lucas Visscher. "NMR Solvent Shifts of Acetonitrile from Frozen Density Embedding Calculations." Journal of Physical Chemistry A 112, no. 12 (March 2008): 2640–47. http://dx.doi.org/10.1021/jp710609m.
Full textPavanello, Michele, and Johannes Neugebauer. "Modelling charge transfer reactions with the frozen density embedding formalism." Journal of Chemical Physics 135, no. 23 (December 21, 2011): 234103. http://dx.doi.org/10.1063/1.3666005.
Full textPham, Hung Q., Matthew R. Hermes, and Laura Gagliardi. "Periodic Electronic Structure Calculations with the Density Matrix Embedding Theory." Journal of Chemical Theory and Computation 16, no. 1 (December 9, 2019): 130–40. http://dx.doi.org/10.1021/acs.jctc.9b00939.
Full textFertitta, Edoardo, and George H. Booth. "Energy-weighted density matrix embedding of open correlated chemical fragments." Journal of Chemical Physics 151, no. 1 (July 7, 2019): 014115. http://dx.doi.org/10.1063/1.5100290.
Full textWesolowski, Tomasz A., Sapana Shedge, and Xiuwen Zhou. "Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure." Chemical Reviews 115, no. 12 (April 29, 2015): 5891–928. http://dx.doi.org/10.1021/cr500502v.
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