Relevant bibliographies by topics / Density Functional Theory

Contents

  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'Density Functional Theory'

Author: Grafiati
Published: 4 June 2021
Last updated: 22 June 2024

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Journal articles on the topic "Density Functional Theory"

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Ziesche, Paul. "Pair density functional theory — a generalized density functional theory." Physics Letters A 195, no. 3-4 (December 1994): 213–20. http://dx.doi.org/10.1016/0375-9601(94)90155-4.

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DOBSON, J. F. "ELECTRON DENSITY FUNCTIONAL THEORY." International Journal of Modern Physics B 13, no. 05n06 (March 10, 1999): 511–23. http://dx.doi.org/10.1142/s0217979299000412.

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A brief summary is given of electronic density functional theory, including recent developments: generalized gradient methods, hybrid functionals, time dependent density functionals and excited states, van der Waals energy functionals.
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Ghouri, Mohammed M., Saurabh Singh, and B. Ramachandran. "Scaled Density Functional Theory Correlation Functionals†." Journal of Physical Chemistry A 111, no. 41 (October 2007): 10390–99. http://dx.doi.org/10.1021/jp0728353.

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Brink, D. M. "Density functional theory." Nuclear Physics News 12, no. 4 (August 2002): 27–32. http://dx.doi.org/10.1080/10506890208232107.

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Chermette, H. "Density functional theory." Coordination Chemistry Reviews 178-180 (December 1998): 699–721. http://dx.doi.org/10.1016/s0010-8545(98)00179-9.

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Orio, Maylis, Dimitrios A. Pantazis, and Frank Neese. "Density functional theory." Photosynthesis Research 102, no. 2-3 (February 24, 2009): 443–53. http://dx.doi.org/10.1007/s11120-009-9404-8.

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Sharma, Prachi, Jie J. Bao, Donald G. Truhlar, and Laura Gagliardi. "Multiconfiguration Pair-Density Functional Theory." Annual Review of Physical Chemistry 72, no. 1 (April 20, 2021): 541–64. http://dx.doi.org/10.1146/annurev-physchem-090419-043839.

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Kohn-Sham density functional theory with the available exchange–correlation functionals is less accurate for strongly correlated systems, which require a multiconfigurational description as a zero-order function, than for weakly correlated systems, and available functionals of the spin densities do not accurately predict energies for many strongly correlated systems when one uses multiconfigurational wave functions with spin symmetry. Furthermore, adding a correlation functional to a multiconfigurational reference energy can lead to double counting of electron correlation. Multiconfiguration pair-density functional theory (MC-PDFT) overcomes both obstacles, the second by calculating the quantum mechanical part of the electronic energy entirely by a functional, and the first by using a functional of the total density and the on-top pair density rather than the spin densities. This allows one to calculate the energy of strongly correlated systems efficiently with a pair-density functional and a suitable multiconfigurational reference function. This article reviews MC-PDFT and related background information.
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Geerlings, Paul. "From Density Functional Theory to Conceptual Density Functional Theory and Biosystems." Pharmaceuticals 15, no. 9 (September 6, 2022): 1112. http://dx.doi.org/10.3390/ph15091112.

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The position of conceptual density functional theory (CDFT) in the history of density functional theory (DFT) is sketched followed by a chronological report on the introduction of the various DFT descriptors such as the electronegativity, hardness, softness, Fukui function, local version of softness and hardness, dual descriptor, linear response function, and softness kernel. Through a perturbational approach they can all be characterized as response functions, reflecting the intrinsic reactivity of an atom or molecule upon perturbation by a different system, including recent extensions by external fields. Derived descriptors such as the electrophilicity or generalized philicity, derived from the nature of the energy vs. N behavior, complete this picture. These descriptors can be used as such or in the context of principles such as Sanderson’s electronegativity equalization principle, Pearson’s hard and soft acids and bases principle, the maximum hardness, and more recently, the minimum electrophilicity principle. CDFT has known an ever-growing use in various subdisciplines of chemistry: from organic to inorganic chemistry, from polymer to materials chemistry, and from catalysis to nanotechnology. The increasing size of the systems under study has been coped with thanks to methodological evolutions but also through the impressive evolution in software and hardware. In this flow, biosystems entered the application portfolio in the past twenty years with studies varying (among others) from enzymatic catalysis to biological activity and/or the toxicity of organic molecules and to computational peptidology. On the basis of this evolution, one can expect that “the best is yet to come”.
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Bader, Richard F. W. "The density in density functional theory." Journal of Molecular Structure: THEOCHEM 943, no. 1-3 (March 2010): 2–18. http://dx.doi.org/10.1016/j.theochem.2009.10.022.

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March, N. H. "Density functional theory via density matrices." International Journal of Quantum Chemistry 56, S29 (February 25, 1995): 137–44. http://dx.doi.org/10.1002/qua.560560814.

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Dissertations / Theses on the topic "Density Functional Theory"

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Helbig, Nicole. "Orbital functionals in density-matrix- and current-density-functional theory." [S.l.] : [s.n.], 2006. http://www.diss.fu-berlin.de/2006/442/index.html.

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Schweigert, Igor Vitalyevich. "Ab initio Density Functional Theory." [Gainesville, Fla.] : University of Florida, 2005. http://purl.fcla.edu/fcla/etd/UFE0011614.

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Laming, Gregory John. "Density functional theory for molecules." Thesis, University of Cambridge, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.336907.

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Chan, G. K. L. "Aspects of density functional theory." Thesis, University of Cambridge, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.597413.

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The first part of our work, we describe investigations into the formal and conceptual aspects of density functional theory. These have been in four main areas. The first, is the theory of the derivative discontinuity, where we extended the theory to density matrix functionals, and carried out calculations of the effects of the discontinuity. Our second investigation concerned a new channel concept, namely, the shape and local chemical potentials. These describe the electron donating or accepting power of a density fragment. We demonstrated in simple model systems, that chemical features such as shell structure, or atoms in molecules, could be characterised as regions of constant shape chemical potential. Our third investigation concerned the homogeneous scaling of the Kohn-Sham kinetic energy. We disproved certain existing relations in the literature; we then went on to derive simple bounds on the kinetic energy, and to numerically calculate the approximate scaling of the kinetic energy in atomic systems. Our fourth investigation concerned an improved Lieb-Oxford bound for the exchange-correlation energy. By improving the numerical optimisation in the last part of the proof, we were able to tighten the bound. The second part of our work focused on the search for new energy functionals, and procedures for developing new functionals. Our efforts have been in two areas. The first was an investigation of the correlation functional of Hartree-Fock-Kohn-Sham theory. We observed the deficiencies of current functionals in the reproduction of the correlation potential, and attempted to correct this by fitting a functional to best reproduce numerical correlation potentials. In doing so, we observed the highly non-local nature of correlation in Hartree-Fock-Kohn-Sham theory, and the important effect of the derivative discontinuity on the energy. The second investigation attempted an exhaustive study of the Generalised Gradient Approximation (GCA), within a well-defined ab initio model. We developed a rigorous fitting methodology, and constructed well-converged fits to conclusively explore the limits of the accuracy of the GCA. A large number of observations were made concerning the choice of functional basis, the importance of additional gradient corrections, and the role of exact exchange. We also applied our fitting methodology to the construction of approximate Kohn-Sham kinetic energy functionals, with some success.
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Esplugas, Ricardo Oliveira. "Density functional theory and time-dependent density functional theory studies of copper and silver cation complexes." Thesis, University of Sussex, 2009. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.496931.

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A particular emphasis of this thesis has been to provide insight into the underlying stability of these complexes and hence interpret experimental data, and to establish the development of solvation shell structure and its effect on reactivity and excited states. Energy decomposition analysis, fragment analysis and charge analysis has been used throughout to provide deeper insight into the nature of the bonding in these complexes. This has also been used successfully to explain observed preferential stability and dissociative loss products.
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Taga, Adrian. "Materials Engineering Using Density Functional Theory." Doctoral thesis, KTH, Materials Science and Engineering, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-3809.

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This doctoral thesis presents density functionalcalculations applied in several domains of interest in solidstate physics and materials science. Non-collinear magnetismhas been studied both in an artificial multi-layer structure,which could have technological relevance as a magnetic sensordevice, and as excitations in 3d ferromagnets. The intricatebulk crystal structure of γ-alumina has been investigated.An improved embedded cluster method is developed and applied tostudy the geometric and electronic structures and opticalabsorption energies of neutral and positively charged oxygenvacancies in α-quartz. Ab initio total energycalculations, based on the EMTO theory, have been used todetermine the elastic properties of Al1-xLixrandom alloys in the face-centered cubiccrystallographic phase. The obtained overall good agreementwith experiment demonstrates the applicability of the quantummechanics formulated within the framework of the DensityFunctional Theory for mapping the structural and mechanicalproperties of random alloys against chemical composition.

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Kaduk, Benjamin James. "Constrained Density-Functional Theory--Configuration Interaction." Thesis, Massachusetts Institute of Technology, 2012. http://hdl.handle.net/1721.1/73175.

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Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 2012.
This electronic version was submitted by the student author. The certified thesis is available in the Institute Archives and Special Collections.
Cataloged from student-submitted PDF version of thesis.
Includes bibliographical references (p. 117-136).
In this thesis, I implemented a method for performing electronic structure calculations, "Constrained Density Functional Theory-- Configuration Interaction" (CDFT-CI), which builds upon the computational strengths of Density Functional Theory and improves upon it by including higher level treatments of electronic correlation which are not readily available in Density-Functional Theory but are a keystone of wavefunction-based electronic structure methods. The method involves using CDFT to construct a small basis of hand-picked states which suffice to reasonably describe the static correlation present in a particular system, and efficiently computing electronic coupling elements between them. Analytical gradients were also implemented, involving computational effort roughly equivalent to the evaluation of an analytical Hessian for an ordinary DFT calculation. The routines were implemented within Q-Chem in a fashion accessible to end users; calculations were performed to assess how CDFT-CI improves reaction transition state energies, and to assess its ability to produce conical intersections, as compared to ordinary DFT. The analytical gradients enabled optimization of reaction transition-state structures, as well as geometry optimization on electronic excited states, with good results.
by Benjamin James Kaduk.
Ph.D.
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Watson, Mark Adrian. "Density-functional theory and molecular properties." Thesis, University of Cambridge, 2004. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.615929.

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Schenk, Stefan. "Density functional theory on a lattice." kostenfrei, 2009. http://d-nb.info/998385956/34.

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Yasuda, Koji. "Correlation energy functional in the density-matrix functional theory." American Physical Society, 2001. http://hdl.handle.net/2237/8742.

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Books on the topic "Density Functional Theory"

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Ramasami, Ponnadurai, ed. Density Functional Theory. Berlin, Boston: De Gruyter, 2018. http://dx.doi.org/10.1515/9783110568196.

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Dreizler, Reiner M., and Eberhard K. U. Gross. Density Functional Theory. Berlin, Heidelberg: Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-86105-5.

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Gross, Eberhard K. U., and Reiner M. Dreizler, eds. Density Functional Theory. Boston, MA: Springer US, 1995. http://dx.doi.org/10.1007/978-1-4757-9975-0.

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Engel, Eberhard, and Reiner M. Dreizler. Density Functional Theory. Berlin, Heidelberg: Springer Berlin Heidelberg, 2011. http://dx.doi.org/10.1007/978-3-642-14090-7.

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F, Nalewajski R., ed. Density functional theory. Berlin: Springer, 1996.

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Gross, E. K. U. 1953-, Dreizler Reiner M, North Atlantic Treaty Organization. Scientific Affairs Division., and NATO Advanced Study Institute on Density Functional Theory (1993 : Il Ciocco, Italy), eds. Density functional theory. New York: Plenum Press, 1995.

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Gross, Eberhard K. U. Density Functional Theory. Boston, MA: Springer US, 1995.

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Cancès, Eric, and Gero Friesecke, eds. Density Functional Theory. Cham: Springer International Publishing, 2023. http://dx.doi.org/10.1007/978-3-031-22340-2.

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Sahni, Viraht. Quantal Density Functional Theory. Berlin, Heidelberg: Springer Berlin Heidelberg, 2004. http://dx.doi.org/10.1007/978-3-662-09624-6.

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Sahni, Viraht. Quantal Density Functional Theory. Berlin, Heidelberg: Springer Berlin Heidelberg, 2016. http://dx.doi.org/10.1007/978-3-662-49842-2.

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Book chapters on the topic "Density Functional Theory"

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Lewin, Mathieu, Elliott H. Lieb, and Robert Seiringer. "Universal Functionals in Density Functional Theory." In Density Functional Theory, 115–82. Cham: Springer International Publishing, 2022. http://dx.doi.org/10.1007/978-3-031-22340-2_3.

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Dreizler, Reiner M., and Eberhard K. U. Gross. "Many-Body Perturbation Theory." In Density Functional Theory, 138–72. Berlin, Heidelberg: Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-86105-5_6.

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Dreizler, Reiner M., and Eberhard K. U. Gross. "Introduction." In Density Functional Theory, 1–3. Berlin, Heidelberg: Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-86105-5_1.

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Dreizler, Reiner M., and Eberhard K. U. Gross. "Basic Formalism for Stationary Non-Relativistic Systems." In Density Functional Theory, 4–24. Berlin, Heidelberg: Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-86105-5_2.

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Dreizler, Reiner M., and Eberhard K. U. Gross. "Extensions." In Density Functional Theory, 25–42. Berlin, Heidelberg: Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-86105-5_3.

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Dreizler, Reiner M., and Eberhard K. U. Gross. "The Kohn-Sham Scheme." In Density Functional Theory, 43–74. Berlin, Heidelberg: Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-86105-5_4.

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Dreizler, Reiner M., and Eberhard K. U. Gross. "Explicit Functionals I: Kinetic and Exchange Energy Functionals Derived from the One-Particle Density Matrix." In Density Functional Theory, 75–137. Berlin, Heidelberg: Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-86105-5_5.

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Dreizler, Reiner M., and Eberhard K. U. Gross. "Explicit Functionals II: The Local Density Approximation and Beyond." In Density Functional Theory, 173–244. Berlin, Heidelberg: Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-86105-5_7.

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Dreizler, Reiner M., and Eberhard K. U. Gross. "Density Functional Theory of Relativistic Systems." In Density Functional Theory, 245–71. Berlin, Heidelberg: Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-86105-5_8.

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Chowdhury, Suman, and Debnarayan Jana. "1. Optical properties of monolayer BeC under an external electric field: A DFT approach." In Density Functional Theory, edited by Ponnadurai Ramasami, 1–18. Berlin, Boston: De Gruyter, 2018. http://dx.doi.org/10.1515/9783110568196-001.

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Conference papers on the topic "Density Functional Theory"

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Partoens, Bart. "Density functional theory approach to artificial molecules." In Density functional theory and its application to materials. AIP, 2001. http://dx.doi.org/10.1063/1.1390183.

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Tsuneda, Takao. "A multiconfigurational density functional theory." In INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009: (ICCMSE 2009). AIP, 2012. http://dx.doi.org/10.1063/1.4771841.

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Mintmire, J. W. "Density-functional simulations of carbon nanotubes." In Density functional theory and its application to materials. AIP, 2001. http://dx.doi.org/10.1063/1.1390181.

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Sachdeva, Ritika, Prabhjot Kaur, V. P. Singh, and G. S. S. Saini. "Density functional theory studies of etoricoxib." In INTERNATIONAL CONFERENCE ON CONDENSED MATTER AND APPLIED PHYSICS (ICC 2015): Proceeding of International Conference on Condensed Matter and Applied Physics. Author(s), 2016. http://dx.doi.org/10.1063/1.4946581.

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Ladik, János. "Correlation corrected Hartree-Fock and density functional computations on nucleotide base stacks." In Density functional theory and its application to materials. AIP, 2001. http://dx.doi.org/10.1063/1.1390184.

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Louie, Steven G. "Ab initio study of optical excitations: Role of electron-hole interaction." In Density functional theory and its application to materials. AIP, 2001. http://dx.doi.org/10.1063/1.1390185.

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Martins, José Luı́s. "Monte Carlo simulations with first-principles energies." In Density functional theory and its application to materials. AIP, 2001. http://dx.doi.org/10.1063/1.1390186.

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Gross, E. K. U. "Calculating the critical temperature of superconductors from first principles." In Density functional theory and its application to materials. AIP, 2001. http://dx.doi.org/10.1063/1.1390187.

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Collins, T. C. "Properties of ZnO." In Density functional theory and its application to materials. AIP, 2001. http://dx.doi.org/10.1063/1.1390188.

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Devreese, J. T. "Many interacting electrons in a quantum dot." In Density functional theory and its application to materials. AIP, 2001. http://dx.doi.org/10.1063/1.1390182.

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Reports on the topic "Density Functional Theory"

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Salsbury Jr., Freddie. Magnetic fields and density functional theory. Office of Scientific and Technical Information (OSTI), February 1999. http://dx.doi.org/10.2172/753893.

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Wu, Jianzhong. Density Functional Theory for Phase-Ordering Transitions. Office of Scientific and Technical Information (OSTI), March 2016. http://dx.doi.org/10.2172/1244653.

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Feinblum, David V., Daniel Burrill, Charles Edward Starrett, and Marc Robert Joseph Charest. Simulating Warm Dense Matter using Density Functional Theory. Office of Scientific and Technical Information (OSTI), August 2015. http://dx.doi.org/10.2172/1209460.

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Ringnalda, Murco N. Novel Electron Correlation Methods: Multiconfigurational Density Functional Theory. Fort Belvoir, VA: Defense Technical Information Center, April 1997. http://dx.doi.org/10.21236/ada329569.

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Burke, Kieron. Density Functional Theory with Dissipation: Transport through Single Molecules. Office of Scientific and Technical Information (OSTI), April 2012. http://dx.doi.org/10.2172/1039302.

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Mattsson, Ann Elisabet, Normand Arthur Modine, Michael Paul Desjarlais, Richard Partain Muller, Mark P. Sears, and Alan Francis Wright. Beyond the local density approximation : improving density functional theory for high energy density physics applications. Office of Scientific and Technical Information (OSTI), November 2006. http://dx.doi.org/10.2172/976954.

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Desjarlais, Michael Paul, and Thomas Kjell Rene Mattsson. High energy-density water: density functional theory calculations of structure and electrical conductivity. Office of Scientific and Technical Information (OSTI), March 2006. http://dx.doi.org/10.2172/902882.

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Pachter, Ruth, Kiet A. Nguyen, and Paul N. Day. Density functional Theory Based Generalized Effective Fragment Potential Method (Postprint). Fort Belvoir, VA: Defense Technical Information Center, July 2014. http://dx.doi.org/10.21236/ada609687.

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Huang, L., S. G. Lambrakos, N. Bernstein, A. Shabaev, and L. Massa. Absorption Spectra of Water Clusters Calculated Using Density Functional Theory. Fort Belvoir, VA: Defense Technical Information Center, July 2013. http://dx.doi.org/10.21236/ada587440.

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Rudin, Sven. Correct symmetry in density functional theory calculations of δ-Pu. Office of Scientific and Technical Information (OSTI), March 2023. http://dx.doi.org/10.2172/1962766.

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