Journal articles: 'Quantum chemistry theory'

1

Goodwin, William. "Quantum Chemistry and Organic Theory." Philosophy of Science 80, no. 5 (December 2013): 1159–69. http://dx.doi.org/10.1086/673734.

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2

TRUHLAR, D. G. "Quantum Chemistry: The Quantum Theory of Unimolecular Reactions." Science 228, no. 4704 (June 7, 1985): 1190–91. http://dx.doi.org/10.1126/science.228.4704.1190.

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Barden, Christopher J., and Henry F. Schaefer. "Quantum chemistry in the 21st century (Special topic article)." Pure and Applied Chemistry 72, no. 8 (January 1, 2000): 1405–23. http://dx.doi.org/10.1351/pac200072081405.

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Quantum chemistry is the field in which solutions to the Schrödinger equation are used to predict the properties of molecules and solve chemical problems. This paper considers possible future research directions in light of the discipline's past successes. After decades of incremental development—accompanied by a healthy dose of skepticism from the experimental community—the ready availability of fast computers has ushered in a "golden age" of quantum chemistry. In this new era of acceptance, theoretical predictions often precede experiment in small molecule chemistry, and quantum chemical methods play an ever greater role in biochemical and other larger systems. Quantum chemists increasingly divide their efforts along three fronts: high-level (spectroscopic) accuracy for small molecules, characterized by such techniques as Brueckner methods, r12 formalisms, and multireference calculations; parameterization- or extrapolation-based intermediate-level schemes (such as Gaussian-N theory) for medium molecules; and lower-level (chemical) accuracy for large molecules, characterized by density functional theory and linear scaling techniques. These tools, and quantum chemistry as a whole, are examined here from a historical perspective and with a view toward their future applications.

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Bartlett, Rodney J., and Monika Musiał. "Coupled-cluster theory in quantum chemistry." Reviews of Modern Physics 79, no. 1 (February 22, 2007): 291–352. http://dx.doi.org/10.1103/revmodphys.79.291.

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5

Sato, Hirofumi. "A modern solvation theory: quantum chemistry and statistical chemistry." Physical Chemistry Chemical Physics 15, no. 20 (2013): 7450. http://dx.doi.org/10.1039/c3cp50247c.

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6

Daniel, Chantal. "Ultrafast processes: coordination chemistry and quantum theory." Physical Chemistry Chemical Physics 23, no. 1 (2021): 43–58. http://dx.doi.org/10.1039/d0cp05116k.

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7

Chechetkina, Irina Igorevna. "Interpretation in theoretical chemistry (on the example of quantum chemistry and classical theory of structure." Философская мысль, no. 12 (December 2021): 43–53. http://dx.doi.org/10.25136/2409-8728.2021.12.36840.

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The subject of this research is the method of interpretation in theoretical chemistry as a combination of cognitive procedures and approaches on the example of interaction of the classical theory of structure and quantum chemistry within the framework of their history and logic of development. It is demonstrated that the process of interpretation encompasses several historical stages of the development of quantum chemistry, marking the transition from meaningful symbolic concepts of the theory of structure towards formal-logical quantum-chemical terms, and the reverse interaction of these theories – the implementation of the latter into the theory of structure. The interpretational method in quantum chemistry contributes to the construction of more complex mathematical schemes underlying the natural scientific content. Such schemes include various approximations and assumptions, as well as the elements of arbitrariness in selection of the mathematical schemes by the theoretician, which reduces the accuracy of explanations and predictions of quantum chemistry. The object of this research is the methodology of theoretical chemistry, in terms of which takes place the interaction between quantum chemistry and classical theory of structure, their cognitive abilities, structure and dynamics of theoretical knowledge. The novelty lies in the fact that the interpretation in natural sciences is yet to be fully research; the study of interpretation in the context of constructivist approach in the philosophy of science allows revealing the logical-methodological and gnoseological aspects of interpretation. The acquired results contribute to the methodology of chemistry, epistemology, and philosophy of science. It is concluded that the process of interpretation is the construction of more complex mathematical schemes, which leads to the gap between mathematical and natural scientific content of the concepts; between mathematical description, natural-scientific theoretical representations, and experiment. The gap is accompanied by origination of the new concepts of quantum chemistry as a result of integration of the various fields of knowledge and extinction of concepts of the classical theory of structure, as well as determination of the limits of mathematical method in chemistry.

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Harsha, Gaurav, Thomas M. Henderson, and Gustavo E. Scuseria. "Thermofield theory for finite-temperature quantum chemistry." Journal of Chemical Physics 150, no. 15 (April 21, 2019): 154109. http://dx.doi.org/10.1063/1.5089560.

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9

Hettema, Hinne. "Explanation and theory formation in quantum chemistry." Foundations of Chemistry 11, no. 3 (August 20, 2009): 145–74. http://dx.doi.org/10.1007/s10698-009-9075-8.

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10

Bhattacharyya, Kalishankar. "Electrocatalysis with quantum chemistry." EPJ Web of Conferences 268 (2022): 00007. http://dx.doi.org/10.1051/epjconf/202226800007.

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The following article presents a brief introduction to modeling an electrochemical reaction. Two crucial concepts, oxidation-reduction and acid-base reactions, are briefly illustrated to understand the structural changes of the electro-catalyst. These two concepts are applied to compute the stability of catalysts for electrochemical reactions from the density functional theory calculations.

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11

Dittmer, Anneke. "Predicting band gaps of semiconductors with quantum chemistry." EPJ Web of Conferences 246 (2020): 00006. http://dx.doi.org/10.1051/epjconf/202024600006.

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The following article gives a brief introduction to quantum chemistry and its application to the prediction of band gaps of inorganic and organic semiconductors. Two important quantum chemistry concepts —Density Functional Theory (DFT) and Coupled Cluster Theory (CC)— are shortly explained. These two concepts are used to calculate the optical and the transport band gap of a set of semiconductors modelled with an electrostatic embedding approach.

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12

Wei, Shijie, Hang Li, and GuiLu Long. "A Full Quantum Eigensolver for Quantum Chemistry Simulations." Research 2020 (March 23, 2020): 1–11. http://dx.doi.org/10.34133/2020/1486935.

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Quantum simulation of quantum chemistry is one of the most compelling applications of quantum computing. It is of particular importance in areas ranging from materials science, biochemistry, and condensed matter physics. Here, we propose a full quantum eigensolver (FQE) algorithm to calculate the molecular ground energies and electronic structures using quantum gradient descent. Compared to existing classical-quantum hybrid methods such as variational quantum eigensolver (VQE), our method removes the classical optimizer and performs all the calculations on a quantum computer with faster convergence. The gradient descent iteration depth has a favorable complexity that is logarithmically dependent on the system size and inverse of the precision. Moreover, the FQE can be further simplified by exploiting a perturbation theory for the calculations of intermediate matrix elements and obtaining results with a precision that satisfies the requirement of chemistry application. The full quantum eigensolver can be implemented on a near-term quantum computer. With the rapid development of quantum computing hardware, the FQE provides an efficient and powerful tool to solve quantum chemistry problems.

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13

Casanova, David, and Anna I. Krylov. "Spin-flip methods in quantum chemistry." Physical Chemistry Chemical Physics 22, no. 8 (2020): 4326–42. http://dx.doi.org/10.1039/c9cp06507e.

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14

Le Bris, Claude. "Control theory applied to quantum chemistry: some tracks." ESAIM: Proceedings 8 (2000): 77–94. http://dx.doi.org/10.1051/proc:2000006.

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15

Harrison, Robert J., George I. Fann, Takeshi Yanai, Zhengting Gan, and Gregory Beylkin. "Multiresolution quantum chemistry: Basic theory and initial applications." Journal of Chemical Physics 121, no. 23 (December 15, 2004): 11587–98. http://dx.doi.org/10.1063/1.1791051.

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16

Unger, H. J. "Quantum Field Theory." Zeitschrift für Physikalische Chemie 187, Part_1 (January 1994): 155–56. http://dx.doi.org/10.1524/zpch.1994.187.part_1.155a.

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17

Uhlmann, A. "Quantum Field Theory." Zeitschrift für Physikalische Chemie 194, Part_1 (January 1996): 130. http://dx.doi.org/10.1524/zpch.1996.194.part_1.130.

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18

Daniel, Chantal, Leticia González, and Frank Neese. "Quantum Theory: The Challenge of Transition Metal Complexes." Physical Chemistry Chemical Physics 23, no. 4 (2021): 2533–34. http://dx.doi.org/10.1039/d0cp90278k.

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19

Kreshchuk, Michael, Shaoyang Jia, William M. Kirby, Gary Goldstein, James P. Vary, and Peter J. Love. "Light-Front Field Theory on Current Quantum Computers." Entropy 23, no. 5 (May 12, 2021): 597. http://dx.doi.org/10.3390/e23050597.

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We present a quantum algorithm for simulation of quantum field theory in the light-front formulation and demonstrate how existing quantum devices can be used to study the structure of bound states in relativistic nuclear physics. Specifically, we apply the Variational Quantum Eigensolver algorithm to find the ground state of the light-front Hamiltonian obtained within the Basis Light-Front Quantization (BLFQ) framework. The BLFQ formulation of quantum field theory allows one to readily import techniques developed for digital quantum simulation of quantum chemistry. This provides a method that can be scaled up to simulation of full, relativistic quantum field theories in the quantum advantage regime. As an illustration, we calculate the mass, mass radius, decay constant, electromagnetic form factor, and charge radius of the pion on the IBM Vigo chip. This is the first time that the light-front approach to quantum field theory has been used to enable simulation of a real physical system on a quantum computer.

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20

Park, Buhm Soon. "Between Accuracy and Manageability: Computational Imperatives in Quantum Chemistry." Historical Studies in the Natural Sciences 39, no. 1 (2009): 32–62. http://dx.doi.org/10.1525/hsns.2009.39.1.32.

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This article explores the place of computation in the history of quantum theory by examining the development of several approximation methods to solve the Schröödinger equation without using empirical information, as these were worked out in the years from 1927 to 1933. These ab initio methods, as they became known, produced the results that helped validate the use of quantum mechanics in many-body atomic and molecular systems, but carrying out the computations became increasingly laborious and difficult as better agreement between theory and experiment was pursued and more complex systems were tackled. I argue that computational work in the early years of quantum chemistry shows an emerging practice of theory that required human labor, technological improvement (computers), and mathematical ingenuity.

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21

Flick, Johannes, Nicholas Rivera, and Prineha Narang. "Strong light-matter coupling in quantum chemistry and quantum photonics." Nanophotonics 7, no. 9 (September 8, 2018): 1479–501. http://dx.doi.org/10.1515/nanoph-2018-0067.

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AbstractIn this article, we review strong light-matter coupling at the interface of materials science, quantum chemistry, and quantum photonics. The control of light and heat at thermodynamic limits enables exciting new opportunities for the rapidly converging fields of polaritonic chemistry and quantum optics at the atomic scale from a theoretical and computational perspective. Our review follows remarkable experimental demonstrations that now routinely achieve the strong coupling limit of light and matter. In polaritonic chemistry, many molecules couple collectively to a single-photon mode, whereas, in the field of nanoplasmonics, strong coupling can be achieved at the single-molecule limit. Theoretical approaches to address these experiments, however, are more recent and come from a spectrum of fields merging new developments in quantum chemistry and quantum electrodynamics alike. We review these latest developments and highlight the common features between these two different limits, maintaining a focus on the theoretical tools used to analyze these two classes of systems. Finally, we present a new perspective on the need for and steps toward merging, formally and computationally, two of the most prominent and Nobel Prize-winning theories in physics and chemistry: quantum electrodynamics and electronic structure (density functional) theory. We present a case for how a fully quantum description of light and matter that treats electrons, photons, and phonons on the same quantized footing will unravel new quantum effects in cavity-controlled chemical dynamics, optomechanics, nanophotonics, and the many other fields that use electrons, photons, and phonons.

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22

Barysz, Maria, and Andrzej J. Sadlej. "Infinite-order two-component theory for relativistic quantum chemistry." Journal of Chemical Physics 116, no. 7 (February 15, 2002): 2696–704. http://dx.doi.org/10.1063/1.1436462.

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23

van Setten, M. J., F. Weigend, and F. Evers. "TheGW-Method for Quantum Chemistry Applications: Theory and Implementation." Journal of Chemical Theory and Computation 9, no. 1 (December 3, 2012): 232–46. http://dx.doi.org/10.1021/ct300648t.

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24

Bartlett, Rodney J. "Coupled-cluster theory in atomic physics and quantum chemistry." Theoretica Chimica Acta 80, no. 2-3 (1991): 71–79. http://dx.doi.org/10.1007/bf01119614.

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25

Matsen, F. A. "Spin-free quantum chemistry. XXIV. Freeon many-body theory." International Journal of Quantum Chemistry 32, no. 1 (July 1987): 87–104. http://dx.doi.org/10.1002/qua.560320109.

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26

Hush, Noel S., and Leo Radom. "David Parker Craig AO FAA. 23 December 1919—1 July 2015." Biographical Memoirs of Fellows of the Royal Society 64 (August 30, 2017): 107–29. http://dx.doi.org/10.1098/rsbm.2017.0017.

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David Craig was an outstanding Australian theoretical chemist whose academic life oscillated between Australia (University of Sydney and Australian National University (ANU)) and the UK (University College London). The Craig Building of the Research School of Chemistry of the ANU was named in his honour in 1995. He was President of the Australian Academy of Science from 1990 to 1994, and the Academy's David Craig Medal, which recognizes outstanding contributions to chemistry research, was inaugurated in his honour. His best-known research is in the fields of quantum theory and spectroscopy of aromatic molecules, molecular crystals, quantum electrodynamics and chirality.

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27

Hush, Noel S., and Leo Radom. "David Parker Craig 1919–2015." Historical Records of Australian Science 28, no. 2 (2017): 159. http://dx.doi.org/10.1071/hr17018.

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David Craig was an outstanding Australian theoretical chemist whose academic life oscillated between Australia (University of Sydney and Australian National University (ANU)) and the UK (University College London). The Craig Building of the Research School of Chemistry of the ANU was named in his honour in 1995. He was President of the Australian Academy of Science from 1990 to 1994, and the Academy's David Craig Medal, which recognizes outstanding contributions to chemistry research, was inaugurated in his honour. His best-known research is in the fields of quantum theory and spectroscopy of aromatic molecules, molecular crystals, quantum electrodynamics and chirality.

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28

McClean, Jarrod R., Nicholas C. Rubin, Joonho Lee, Matthew P. Harrigan, Thomas E. O’Brien, Ryan Babbush, William J. Huggins, and Hsin-Yuan Huang. "What the foundations of quantum computer science teach us about chemistry." Journal of Chemical Physics 155, no. 15 (October 21, 2021): 150901. http://dx.doi.org/10.1063/5.0060367.

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With the rapid development of quantum technology, one of the leading applications that has been identified is the simulation of chemistry. Interestingly, even before full scale quantum computers are available, quantum computer science has exhibited a remarkable string of results that directly impact what is possible in a chemical simulation with any computer. Some of these results even impact our understanding of chemistry in the real world. In this Perspective, we take the position that direct chemical simulation is best understood as a digital experiment. While on the one hand, this clarifies the power of quantum computers to extend our reach, it also shows us the limitations of taking such an approach too directly. Leveraging results that quantum computers cannot outpace the physical world, we build to the controversial stance that some chemical problems are best viewed as problems for which no algorithm can deliver their solution, in general, known in computer science as undecidable problems. This has implications for the predictive power of thermodynamic models and topics such as the ergodic hypothesis. However, we argue that this Perspective is not defeatist but rather helps shed light on the success of existing chemical models such as transition state theory, molecular orbital theory, and thermodynamics as models that benefit from data. We contextualize recent results, showing that data-augmented models are a more powerful rote simulation. These results help us appreciate the success of traditional chemical theory and anticipate new models learned from experimental data. Not only can quantum computers provide data for such models, but they can also extend the class and power of models that utilize data in fundamental ways. These discussions culminate in speculation on new ways for quantum computing and chemistry to interact and our perspective on the eventual roles of quantum computers in the future of chemistry.

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29

Kouri, D. J. "Quantum mechanical reactive scattering theory." International Journal of Chemical Kinetics 18, no. 9 (September 1986): 1101–12. http://dx.doi.org/10.1002/kin.550180916.

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30

Bersuker, B. "Quantum Chemistry in Moldova – 50 Years." Chemistry Journal of Moldova 4, no. 1 (June 2009): 36–43. http://dx.doi.org/10.19261/cjm.2009.04(1).14.

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An overview of the main achievements of the Laboratory of Quantum Chemistry of the Institute of Chemistry of the Academy of Sciences of Moldova during the 50 year of its existence is briefly outlined. The main fundamental non-transient result obtained in this laboratory is the generalization of the Jahn-Teller effect theory formulated and proved as a general law of instability of polyatomic systems and its application to a variety of physical, chemical, and biological problems, including al-range spectroscopy, geometry and spectra of molecular systems, structural phase transitions, ferroelectricity, stereochemistry and crystal chemistry, chemical activation and reactivity, electron transfer in mixed-valence compounds, and electron-conformational transitions in biological systems.

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31

Davidson, Ernest R. "Quantum Theory of Matter: Introduction." Chemical Reviews 91, no. 5 (July 1991): 649. http://dx.doi.org/10.1021/cr00005a600.

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32

Benderskii, V. A. "Quantum theory of molecular rearrangements." Russian Chemical Bulletin 48, no. 12 (December 1999): 2187–99. http://dx.doi.org/10.1007/bf02498259.

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33

Morgante, Pierpaolo, and Roberto Peverati. "Statistically representative databases for density functional theory via data science." Physical Chemistry Chemical Physics 21, no. 35 (2019): 19092–103. http://dx.doi.org/10.1039/c9cp03211h.

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34

Pan, Sudip, and Gernot Frenking. "A Critical Look at Linus Pauling’s Influence on the Understanding of Chemical Bonding." Molecules 26, no. 15 (August 3, 2021): 4695. http://dx.doi.org/10.3390/molecules26154695.

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The influence of Linus Pauling on the understanding of chemical bonding is critically examined. Pauling deserves credit for presenting a connection between the quantum theoretical description of chemical bonding and Gilbert Lewis’s classical bonding model of localized electron pair bonds for a wide range of chemistry. Using the concept of resonance that he introduced, he was able to present a consistent description of chemical bonding for molecules, metals, and ionic crystals which was used by many chemists and subsequently found its way into chemistry textbooks. However, his one-sided restriction to the valence bond method and his rejection of the molecular orbital approach hindered further development of chemical bonding theory for a while and his close association of the heuristic Lewis binding model with the quantum chemical VB approach led to misleading ideas until today.

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35

Hastings, Matthew B., Dave Wecker, Bela Bauer, and Matthias Troyer. "Improving quantum algorithms for quantum chemistry." Quantum Information and Computation 15, no. 1&2 (January 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 the term order in the Trotter-Suzuki decomposition, significantly reducing the error at given Trotter-Suzuki timestep. A final improvement modifies the Hamiltonian to reduce errors introduced by the non-zero Trotter-Suzuki timestep. All of these techniques are validated using numerical simulation and detailed gate counts are given for realistic molecules.

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36

Scerri, Eric R. "Prediction of the nature of hafnium from chemistry, Bohr's theory and quantum theory." Annals of Science 51, no. 2 (March 1994): 137–50. http://dx.doi.org/10.1080/00033799400200161.

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37

van Mourik, Tanja, Michael Bühl, and Marie-Pierre Gaigeot. "Density functional theory across chemistry, physics and biology." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 372, no. 2011 (March 13, 2014): 20120488. http://dx.doi.org/10.1098/rsta.2012.0488.

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The past decades have seen density functional theory (DFT) evolve from a rising star in computational quantum chemistry to one of its major players. This Theme Issue, which comes half a century after the publication of the Hohenberg–Kohn theorems that laid the foundations of modern DFT, reviews progress and challenges in present-day DFT research. Rather than trying to be comprehensive, this Theme Issue attempts to give a flavour of selected aspects of DFT.

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38

Bleam, William F. "Atomic theories of phyllosilicates: Quantum chemistry, statistical mechanics, electrostatic theory, and crystal chemistry." Reviews of Geophysics 31, no. 1 (February 1993): 51–73. http://dx.doi.org/10.1029/92rg01823.

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39

Resta, Raffaele. "Kohn’s theory of the insulating state: A quantum-chemistry viewpoint." Journal of Chemical Physics 124, no. 10 (March 14, 2006): 104104. http://dx.doi.org/10.1063/1.2176604.

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40

Brocławik, Ewa, and Dennis R. Salahub. "Density functional theory and quantum chemistry: Metals and metal oxides." Journal of Molecular Catalysis 82, no. 2-3 (June 1993): 117–29. http://dx.doi.org/10.1016/0304-5102(93)80028-s.

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41

Kutzelnigg, Werner. "How many-body perturbation theory (MBPT) has changed quantum chemistry." International Journal of Quantum Chemistry 109, no. 15 (December 2009): 3858–84. http://dx.doi.org/10.1002/qua.22384.

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42

Peach, Michael J. G., David J. Tozer, and Nicholas C. Handy. "Exchange and correlation in density functional theory and quantum chemistry." International Journal of Quantum Chemistry 111, no. 3 (December 15, 2010): 563–69. http://dx.doi.org/10.1002/qua.22442.

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43

Malmqvist, Per-Åke. "The RASSCF, RASSI, and CASPT2 Methods Used on Small Molecules of Astrophysical Interest." International Astronomical Union Colloquium 146 (1994): 338–52. http://dx.doi.org/10.1017/s0252921100021448.

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To a quantum chemist with no particular background in astrophysics or astronomy, a brief glance at journals and textbooks in these fields shows at least three areas where computational quantum chemistry has had a valuable impact: Interstellar cloud chemistry; stellar atmosphere modelling; and chemistry in extreme conditions, such as at the surface of a neutron star. The first two uses are particularly suitable, since standard methods are directly applicable.For such problems, good calculations of potential energy as well as expectation values and matrix elements of dipole and other operators appears to be in demand. Many electronic states may be involved, at least a broad range of problems involve fairly small molecules, often radicals, and conformation regions far from equilibrium. Such problems are addressed by three methods originated in our laboratory, and known by the acronyms RASSCF (Restricted Active Space Self-Consistent Field, Malmqvist et al. 1990), RASSI (RAS State Interaction) and CASPT2 (Complete Active Space Perturbation Theory to Second Order-Complete Active Space Perturbation Theory to Second Order, Andersson et al. 1990; Andersson et al. 1992).

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44

Pick, Štěpán. "Theory of moments, Hückel rule and stability." Collection of Czechoslovak Chemical Communications 53, no. 8 (1988): 1607–12. http://dx.doi.org/10.1135/cccc19881607.

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The connection between moments of the electronic Hamiltonian and topology of a quantum mechanical system is studied. Based on simplifications similar to those usually employed in simple chemical and physical theories, criteria resembling the Hückel rule for cyclic conjugated systems are suggested. Several examples of interest in chemistry and solid physics are discussed. No information on the wave function is necessary in the present approach.

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45

Alicki, R. "From the GKLS Equation to the Theory of Solar and Fuel Cells." Open Systems & Information Dynamics 24, no. 03 (September 2017): 1740007. http://dx.doi.org/10.1142/s1230161217400078.

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The mathematically sound theory of quantum open systems, formulated in the ’70s and highlighted by the discovery of Gorini-Kossakowski-Lindblad-Sudarshan (GKLS) equation, found a wide range of applications in various branches of physics and chemistry, notably in the field of quantum information and quantum thermodynamics. However, it took 40 years before this formalism has been applied to explain correctly the operation principles of long existing energy transducers like photovoltaic, thermoelectric and fuel cells. This long path is briefly reviewed from the author’s perspective. Finally, the new, fully quantum model of chemical engine based on GKLS equation and applicable to fuel cells or replicators is outlined. The model illustrates the difficulty with an entirely quantum operational definition of work, comparable to the problem of quantum measurement.

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46

Ben-Amotz, Dor. "Revisiting Bohr's Semiclassical Quantum Theory†." Journal of Physical Chemistry B 110, no. 40 (October 2006): 19861–66. http://dx.doi.org/10.1021/jp061993b.

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47

Lori, Nicolás, José Neves, and José Machado. "Quantum Field Theory Representation in Quantum Computation." Applied Sciences 11, no. 23 (November 28, 2021): 11272. http://dx.doi.org/10.3390/app112311272.

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Recently, from the deduction of the result MIP* = RE in quantum computation, it was obtained that Quantum Field Theory (QFT) allows for different forms of computation in quantum computers that Quantum Mechanics (QM) does not allow. Thus, there must exist forms of computation in the QFT representation of the Universe that the QM representation does not allow. We explain in a simple manner how the QFT representation allows for different forms of computation by describing the differences between QFT and QM, and obtain why the future of quantum computation will require the use of QFT.

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48

Boeyens, Jan C. A. "Quantum theory of molecular conformation." Comptes Rendus Chimie 8, no. 9-10 (September 2005): 1527–34. http://dx.doi.org/10.1016/j.crci.2004.10.035.

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49

BOKANOWSKI, O., and B. GREBERT. "A DECOMPOSITION THEOREM FOR WAVE FUNCTIONS IN MOLECULAR QUANTUM CHEMISTRY." Mathematical Models and Methods in Applied Sciences 06, no. 04 (June 1996): 437–66. http://dx.doi.org/10.1142/s021820259600016x.

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A general way to decompose an antisymmetric wave function into its density function and a wave function of a given density is proposed. Its usefulness for molecular quantum chemistry is discussed, in particular in the context of density functional theory.

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50

Yokogawa, Daisuke, Hirofumi Sato, Sergey Gusarov, and Andriy Kovalenko. "Development of additive isotropic site potential for exchange-repulsion energy, based on intermolecular perturbation theory." Canadian Journal of Chemistry 87, no. 12 (December 2009): 1727–32. http://dx.doi.org/10.1139/v09-131.

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We have developed an additive spherical site potential for exchange-repulsion energy by applying the local density approximation in Hilbert space, the local-site approximation, and the s-type auxiliary basis set to the equation derived from intermolecular perturbation theory. The method efficiently addresses the decomposition of molecular interactions derived from quantum chemistry into additive spherical site potentials, required as force field input in a statistical-mechanical, reference interaction site model (RISM and 3D-RISM), molecular theory of solvation. The present method reproduces the exchange-repulsion energy between simple molecules obtained from quantum chemical calculations.

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Journal articles on the topic 'Quantum chemistry theory'

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