Density functional theory preprints

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Preprint Authors Date Reviews & Comments Actions
Solvation and Aggregation of Meta-aminobenzoic Acid in Water: Density Functional Theory and Molecular Dynamics Study 8th Jan 2018
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Density Functional Theory, Atoms in Molecule and Becke Surface Studies on the Interaction Mechanism in Dioxin Imprinted Polymers Oct 2017
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Fast Treatment of Noncovalent Packing Using Dispersion-Corrected Harris Approximate Density Functional Theory A. B. Sharapov, G. Hutchison, Aug 2017
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Scalable Nuclear Density Functional Theory with Sky3D. M. Afibuzzaman, H. M. A. . B. Schuetrumpf Jul 2017
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Towards a systematic strategy for defining a power counting in the construction of the energy density functional theory. C. Yang, D. L. . M. Grasso Jun 2017
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How Large is the Elephant in the Density Functional Theory Room?. F. Jensen May 2017
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An Open-Source Framework for $N$-Electron Dynamics: II. Hybrid Density Functional Theory/Configuration Interaction Methodology. G. Hermann, J. C. T. . V. Pohl Apr 2017
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Source-free exchange-correlation magnetic fields in density functional theory. S. Sharma, A. S. . E. K. U. G. . J. K. Dewhurst Apr 2017
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Microscopic studies on nuclear spin-isospin properties---a personal perspective on covariant density functional theory. H. Liang Mar 2017
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Frontier molecular orbitals of single molecules adsorbed on thin insulating films supported by a metal substrate: A simplified density functional theory approach. I. Scivetti, M. Persson Mar 2017
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Numerical Methods for the Inverse Problem of Density Functional Theory. D. Jensen, A. Wasserman Mar 2017
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Band splitting and Weyl nodes in trigonal tellurium studied by angle-resolved photoemission spectroscopy and density functional theory. K. Nakayama, K. Y. . M. K. . S. S. . K. S. . T. O. . T. S. . T. Takahashi Mar 2017
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Density functional theory for dense nematics with steric interactions. X. Zheng, P. P. . J. M. T. . E. G. Virga Mar 2017
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Optimal transport with Coulomb cost and the semiclassical limit of Density Functional Theory. U. Bindini, L. D. Pascale Feb 2017
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Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals. S. , Miga, L. A. C. . E. F. . F. D. Sala Feb 2017
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Chlorine and Bromine Isotope Fractionation of Halogenated Organic Compounds in Electron Impact Ion Source and Interpretation Using Density Functional Theory Calculations. C. Tang, Z. S. . J. T. . C. T. . S. X. . J. L. . Y. F. . X. Peng Feb 2017
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Density Functional Theory is Not Straying from the Path toward the Exact Functional. K. P. Kepp Feb 2017
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Wavelet Scattering Regression of Quantum Chemical Energies. M. Hirn, St, N. P. P. Mallat Jan 2017
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Nonequilibrium Anderson model made simple with density functional theory S. Kurth, G. Stefanucci, Jan 2017
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First-principles study of the dynamic Jahn-Teller distortion of the neutral vacancy in diamond. J. C. A. Prentice, R. J. N. . B. Monserrat Jan 2017
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