Bibliografias temáticas / Quantum chemistry

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Literatura científica selecionada sobre o tema "Quantum chemistry"

Autor: Grafiati
Publicado: 4 de junho de 2021
Última modificação: 25 de julho de 2025

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Artigos de revistas sobre o assunto "Quantum chemistry"

1

W.J.O.-T. "Quantum Chemistry." Journal of Molecular Structure: THEOCHEM 279 (February 1993): 321–22. http://dx.doi.org/10.1016/0166-1280(93)90081-l.

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J.W. "Quantum chemistry." Journal of Molecular Structure: THEOCHEM 121 (March 1985): 317. http://dx.doi.org/10.1016/0166-1280(85)80072-5.

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W, J. "Quantum chemistry." Journal of Molecular Structure: THEOCHEM 136, no. 1-2 (1986): 201. http://dx.doi.org/10.1016/0166-1280(86)87075-0.

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Makushin, K. M., M. D. Sapova, and A. K. Fedorov. "Quantum computing library for quantum chemistry applications." Journal of Physics: Conference Series 2701, no. 1 (2024): 012032. http://dx.doi.org/10.1088/1742-6596/2701/1/012032.

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Abstract Quantum computing is aimed to solve tasks, which are believed to be exponentially hard to existing computational devices and tools. A prominent example of such classically hard problems is simulating complex quantum many-body systems, in particular, for quantum chemistry. However, solving realistic quantum chemistry problems with quantum computers encounters various difficulties, which are related, first, to limited computational capabilities of existing quantum devices and, second, to the efficiency of algorithmic approaches. In the present work, we address the algorithmic side of qu
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Arrazola, Juan Miguel, Olivia Di Matteo, Nicolás Quesada, Soran Jahangiri, Alain Delgado, and Nathan Killoran. "Universal quantum circuits for quantum chemistry." Quantum 6 (June 20, 2022): 742. http://dx.doi.org/10.22331/q-2022-06-20-742.

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Universal gate sets for quantum computing have been known for decades, yet no universal gate set has been proposed for particle-conserving unitaries, which are the operations of interest in quantum chemistry. In this work, we show that controlled single-excitation gates in the form of Givens rotations are universal for particle-conserving unitaries. Single-excitation gates describe an arbitrary U(2) rotation on the two-qubit subspace spanned by the states |01⟩,|10⟩, while leaving other states unchanged – a transformation that is analogous to a single-qubit rotation on a d
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Hastings, Matthew B., Dave Wecker, Bela Bauer, and Matthias Troyer. "Improving quantum algorithms for quantum chemistry." Quantum Information and Computation 15, no. 1&2 (2015): 1–21. http://dx.doi.org/10.26421/qic15.1-2-1.

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We present several improvements to the standard Trotter-Suzuki based algorithms used in the simulation of quantum chemistry on a quantum computer. First, we modify how Jordan-Wigner transformations are implemented to reduce their cost from linear or logarithmic in the number of orbitals to a constant. Our modification does not require additional ancilla qubits. Then, we demonstrate how many operations can be parallelized, leading to a further linear decrease in the parallel depth of the circuit, at the cost of a small constant factor increase in number of qubits required. Thirdly, we modify th
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Li, Yifan, Jiaqi Hu, Xiao‐Ming Zhang, Zhigang Song, and Man‐Hong Yung. "Variational Quantum Simulation for Quantum Chemistry." Advanced Theory and Simulations 2, no. 4 (2019): 1800182. http://dx.doi.org/10.1002/adts.201800182.

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Dykstra, C. E., and B. Kirtman. "Local Quantum Chemistry." Annual Review of Physical Chemistry 41, no. 1 (1990): 155–74. http://dx.doi.org/10.1146/annurev.pc.41.100190.001103.

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Bradlyn, Barry, L. Elcoro, Jennifer Cano, et al. "Topological quantum chemistry." Nature 547, no. 7663 (2017): 298–305. http://dx.doi.org/10.1038/nature23268.

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Helgaker, Trygve, Wim Klopper, and David P. Tew. "Quantitative quantum chemistry." Molecular Physics 106, no. 16-18 (2008): 2107–43. http://dx.doi.org/10.1080/00268970802258591.

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Teses / dissertações sobre o assunto "Quantum chemistry"

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Altunata, Serhan. "Generalized quantum defect methods in quantum chemistry." Thesis, Massachusetts Institute of Technology, 2006. http://hdl.handle.net/1721.1/36257.

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Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 2006.<br>Vita.<br>Includes bibliographical references (p. 247-254).<br>The reaction matrix of multichannel quantum defect theory, K, gives a complete picture of the electronic structure and the electron - nuclear dynamics for a molecule. The reaction matrix can be used to examine both bound states and free electron scattering properties of molecular systems, which are characterized by a Rydberg/scattering electron incident on an ionic-core. An ab initio computation of the reaction matrix for fixed molecular geometries
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Njegic, Bosiljka. "Cooking up quantum chemistry." [Ames, Iowa : Iowa State University], 2008.

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3

Rudberg, Elias. "Quantum Chemistry for Large Systems." Doctoral thesis, Stockholm : Bioteknologi, Kungliga Tekniska högskolan, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-4561.

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Gilbert, A. T. B. "Density methods in quantum chemistry." Thesis, University of Cambridge, 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.599402.

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Density functional theory (DFT) has become a central aspect of quantum chemistry and provides the mainstay of chemical calculations. The advantage of DFT methods lies in their relatively inexpensive computational cost and their dealing with an experimentally tangible quantity, i.e. the density. The chief drawback is its lack of well-defined path from approximation to exactitude. Consequently many models and approaches have emerged, and been enthusiastically advocated, often with little more justification than "it works". This thesis begins with an overview of traditional quantum chemical theor
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Strange, Robin. "Electron correlation in quantum chemistry." Thesis, University of Birmingham, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.289793.

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Murray, Christopher William. "Quantum chemistry for large molecules." Thesis, University of Cambridge, 1989. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.317841.

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Rubensson, Emanuel H. "Matrix Algebra for Quantum Chemistry." Doctoral thesis, Stockholm : Bioteknologi, Kungliga Tekniska högskolan, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-9447.

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Pye, Cory C. "Applications of optimization to quantum chemistry." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1997. http://www.collectionscanada.ca/obj/s4/f2/dsk3/ftp05/nq23109.pdf.

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Ling, Song. "Aspects of quantum dynamics in chemistry /." Thesis, Connect to this title online; UW restricted, 1990. http://hdl.handle.net/1773/11620.

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Bast, Radovan. "Quantum chemistry beyond the charge density." Université Louis Pasteur (Strasbourg) (1971-2008), 2008. https://publication-theses.unistra.fr/public/theses_doctorat/2008/BAST_Radovan_2008.pdf.

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Cette thèse se concentre sur les calculs et la visualisation des propriétés moléculaires dans le cadre relativiste à quatre composantes. La théorie des réponses linéaire et quadratiquecombinée avec la théorie de la fonctionnelle de la densité (DFT) Kohn-Sham sont les outils principaux utilisés dans ce travail. Nous avons présenté la mise en oeuvre relativiste à quatre composantes des réponses linéaire et quadratique dans des systèmes à couche fermée dans le cadre de la DFT dépendant du temps avec la contribution de la densité de spin non-colinéaire. Cette thèse contient les premières études Ha
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Livros sobre o assunto "Quantum chemistry"

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Veszprémi, Tamás, and Miklós Fehér. Quantum Chemistry. Springer US, 1999. http://dx.doi.org/10.1007/978-1-4615-4189-9.

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A, Peterson Kirk, ed. Quantum chemistry. 3rd ed. Elsevier, 2005.

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Lowe, John P. Quantum chemistry. 2nd ed. Academic Press, 1993.

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N, Levine Ira. Quantum chemistry. 5th ed. Prentice Hall, 2000.

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N, Levine Ira. Quantum chemistry. 3rd ed. Allyn & Bacon, 1991.

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Lowe, John P. Quantum chemistry. 3rd ed. Elsevier Academic Press, 2006.

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7

Roos, Björn O., Roland Lindh, Per Åke Malmqvist, Valera Veryazov, and Per-Olof Widmark. Multiconfigurational Quantum Chemistry. John Wiley & Sons, Inc., 2016. http://dx.doi.org/10.1002/9781119126171.

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Smith, Vedene H., Henry F. Schaefer, and Keiji Morokuma, eds. Applied Quantum Chemistry. Springer Netherlands, 1986. http://dx.doi.org/10.1007/978-94-009-4746-7.

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Onishi, Taku. Quantum Computational Chemistry. Springer Singapore, 2018. http://dx.doi.org/10.1007/978-981-10-5933-9.

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Prasad, Ram Yatan, and Pranita. Computational Quantum Chemistry. 2nd ed. CRC Press, 2021. http://dx.doi.org/10.1201/9781003133605.

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Capítulos de livros sobre o assunto "Quantum chemistry"

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Simões, Ana. "Quantum Chemistry." In Compendium of Quantum Physics. Springer Berlin Heidelberg, 2009. http://dx.doi.org/10.1007/978-3-540-70626-7_158.

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Tsuneda, Takao. "Quantum Chemistry." In Density Functional Theory in Quantum Chemistry. Springer Japan, 2014. http://dx.doi.org/10.1007/978-4-431-54825-6_1.

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Battaglia, Franco, and Thomas F. George. "Quantum Chemistry." In Fundamentals in Chemical Physics. Springer Netherlands, 1998. http://dx.doi.org/10.1007/978-94-017-1636-9_4.

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Handy, Nicholas C., and S. F. Boys. "Quantum chemistry." In 100 Years of Physical Chemistry. Royal Society of Chemistry, 2007. http://dx.doi.org/10.1039/9781847550002-00057.

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Pène, Olivier, Karl Jansen, Norman H. Christ, Norman H. Christ, and Salvador Coll. "Quantum Chemistry." In Encyclopedia of Parallel Computing. Springer US, 2011. http://dx.doi.org/10.1007/978-0-387-09766-4_2418.

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Wilson, Stephen. "Quantum Chemistry." In Chemistry by Computer. Springer US, 1986. http://dx.doi.org/10.1007/978-1-4613-2137-8_4.

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Casadesús, Ricard. "Quantum Chemistry." In Encyclopedia of Sciences and Religions. Springer Netherlands, 2013. http://dx.doi.org/10.1007/978-1-4020-8265-8_1666.

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Onishi, Taku. "Helium Chemistry." In Quantum Computational Chemistry. Springer Singapore, 2017. http://dx.doi.org/10.1007/978-981-10-5933-9_15.

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Dua, Amita, and Chayannika Singh. "Basics of Computational Chemistry." In Quantum Chemistry. CRC Press, 2024. http://dx.doi.org/10.1201/9781003490135-11.

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Sautet, Philippe. "Quantum Chemistry Methods." In Characterization of Solid Materials and Heterogeneous Catalysts. Wiley-VCH Verlag GmbH & Co. KGaA, 2012. http://dx.doi.org/10.1002/9783527645329.ch24.

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Trabalhos de conferências sobre o assunto "Quantum chemistry"

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Murgai, Sharv. "Machine Learning Optimized Quantum Dot Chemistry for Secure 6G Quantum Communication." In 2025 IEEE 26th International Conference on High Performance Switching and Routing (HPSR). IEEE, 2025. https://doi.org/10.1109/hpsr64165.2025.11038882.

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Fukada, Keisuke, Tatsuhiko Shirai, Mikio Morita, Yoshinori Tomita, Koichi Kimura, and Nozomu Togawa. "Large-Sized VQE Performance Profiling in Quantum Chemistry Using a Multi-Node Quantum Simulator." In 2024 IEEE International Conference on Quantum Computing and Engineering (QCE). IEEE, 2024. https://doi.org/10.1109/qce60285.2024.10341.

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Kwak, Kyungwon, Joong Won Shim, and Minhaeng Cho. "Intra-band exciton dynamics of quantum dot." In Physical Chemistry of Semiconductor Materials and Interfaces XXIII, edited by Andrew J. Musser and Loreta A. Muscarella. SPIE, 2024. http://dx.doi.org/10.1117/12.3028011.

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Yokogawa, Nobuya, Yasuaki Ito, Satoki Tsuji, et al. "Parallel GPU Computation of Nuclear Attraction Integrals in Quantum Chemistry." In 2024 Twelfth International Symposium on Computing and Networking Workshops (CANDARW). IEEE, 2024. https://doi.org/10.1109/candarw64572.2024.00033.

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Maroulis, George. "Computational quantum chemistry." In INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009: (ICCMSE 2009). AIP, 2012. http://dx.doi.org/10.1063/1.4771781.

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Ellinger, Yves. "The Quantum Chemistry alternative." In Second international conference on atomic and molecular data and their applications. AIP, 2000. http://dx.doi.org/10.1063/1.1336283.

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Fedorov, Dmitry, Matthew Otten, Byeol Kang, et al. "Quantum Resource Estimation for Quantum Chemistry Algorithms." In 2022 IEEE International Conference on Quantum Computing and Engineering (QCE). IEEE, 2022. http://dx.doi.org/10.1109/qce53715.2022.00144.

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Singh, Harshdeep. "Analytic Quantum Gradient Descent in Quantum Chemistry Simulations." In Quantum 2.0. Optica Publishing Group, 2022. http://dx.doi.org/10.1364/quantum.2022.qw2a.4.

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The AQGD optimization technique requires the presence of some specific gates in the quantum circuit and the hydrogen molecule simulation using AQGD in a VQA reveals the incompatibility of Unitary Coupled-Cluster ansatz with the method. Further, varying the parameters of the optimizer results in a significant reduction of simulation run-time.
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Freedman, Danna. "Chemistry for quantum information science." In Quantum Sensing, Imaging, and Precision Metrology, edited by Selim M. Shahriar and Jacob Scheuer. SPIE, 2023. http://dx.doi.org/10.1117/12.2657322.

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Yuan, Zhiyang, Lila V. H. Rodgers, Jared Rovny, et al. "Ultrahigh Vacuum Surface Chemistry For Nanoscale Sensors In Diamond." In Quantum 2.0. Optica Publishing Group, 2022. http://dx.doi.org/10.1364/quantum.2022.qtu2a.11.

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We have constructed a unique cluster tool for surface preparation and spectroscopy in ultrahigh vacuum combined with cryogenic, confocal microscopy of single nitrogen vacancy centers in diamond. We modify the diamond surface chemistry and investigate shallow nitrogen vacancy center properties in situ.
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Relatórios de organizações sobre o assunto "Quantum chemistry"

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Aspuru-Guzik, Alan. Quantum Computing for Quantum Chemistry. Defense Technical Information Center, 2010. http://dx.doi.org/10.21236/ada534093.

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Author, Not Given. Computational quantum chemistry website. Office of Scientific and Technical Information (OSTI), 1997. http://dx.doi.org/10.2172/7376091.

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Taube, Andrew Garvin. Steps toward fault-tolerant quantum chemistry. Office of Scientific and Technical Information (OSTI), 2010. http://dx.doi.org/10.2172/992330.

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Umrigar, Cyrus J. Quantum Chemistry via Walks in Determinant Space. Office of Scientific and Technical Information (OSTI), 2016. http://dx.doi.org/10.2172/1233718.

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C. F. Melius and M. D. Allendorf. Bond additivity corrections for quantum chemistry methods. Office of Scientific and Technical Information (OSTI), 1999. http://dx.doi.org/10.2172/751014.

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Sholl, David. Quantum Chemistry for Surface Segregation in Metal Alloys. Office of Scientific and Technical Information (OSTI), 2006. http://dx.doi.org/10.2172/1109080.

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Hollingsworth, Jennifer. Advanced Quantum Emitters: Chemistry, Photophysics, Integration and Application. Office of Scientific and Technical Information (OSTI), 2021. http://dx.doi.org/10.2172/1781363.

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Harrison, Robert J., David E. Bernholdt, Bruce E. Bursten, et al. Computational Chemistry for Nuclear Waste Characterization and Processing: Relativistic Quantum Chemistry of Actinides. Office of Scientific and Technical Information (OSTI), 2002. http://dx.doi.org/10.2172/15010139.

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Jones, H. W., and C. A. Weatherford. Analytical Methods Using Slater-Type Orbitals in Quantum Chemistry. Defense Technical Information Center, 1992. http://dx.doi.org/10.21236/ada251044.

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Mun, Eundeok. Yb-based heavy fermion compounds and field tuned quantum chemistry. Office of Scientific and Technical Information (OSTI), 2010. http://dx.doi.org/10.2172/985312.

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