Density functional theory preprints

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Preprint Authors Date Altmetric Reviews & Comments Actions
Source-free exchange-correlation magnetic fields in density functional theory. S. Sharma, A. S. . E. K. U. G. . J. K. Dewhurst 19th Apr 2017 2
Review
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Microscopic studies on nuclear spin-isospin properties---a personal perspective on covariant density functional theory. H. Liang 27th Mar 2017 0
Review
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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 27th Mar 2017 0
Review
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Numerical Methods for the Inverse Problem of Density Functional Theory. D. Jensen, A. Wasserman 16th Mar 2017 2
Review
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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 6th Mar 2017 0
Review
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Density functional theory for dense nematics with steric interactions. X. Zheng, P. P. . J. M. T. . E. G. Virga 3rd Mar 2017 0
Review
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Optimal transport with Coulomb cost and the semiclassical limit of Density Functional Theory. U. Bindini, L. D. Pascale 17th Feb 2017 1
Review
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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 15th Feb 2017 NA
Review
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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 9th Feb 2017 0
Review
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Density Functional Theory is Not Straying from the Path toward the Exact Functional. K. P. Kepp 6th Feb 2017 32
Review
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Wavelet Scattering Regression of Quantum Chemical Energies. M. Hirn, St, N. P. P. Mallat 10th Jan 2017 10
Review
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Nonequilibrium Anderson model made simple with density functional theory S. Kurth, G. Stefanucci, 10th Jan 2017 1
Review
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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 7th Jan 2017 1
Review
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Distal [FeS]-Cluster Coordination in [NiFe]-Hydrogenase Facilitates Intermolecular Electron Transfer A. Petrenko, M. Stein, 6th Jan 2017 NA
Review
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Tight-Binding Approximations to Time-Dependent Density Functional Theory - a fast approach for the calculation of electronically excited states R. Rü...
L. Visscher
May 2016 2
Review
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Ground state structure of BaFeO$_{3}$: Density Functional Theory Calculations G. Rahman, S. Sarwar, Apr 2016 1
Review
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Time-Dependent Density Functional Theory Beyond Kohn-Sham Slater Determinants J. I. Fuks...
N. T. Maitra
Apr 2016 1
Review
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Nuclear chiral and magnetic rotation in covariant density functional theory J. Meng, P. Zhao, Apr 2016 NA
Review
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Achieving accurate ionization potential of semiconductors by the efficient Kohn-Sham scheme of density functional theory L. Ye, Apr 2016 1
Review
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Cohesive properties of noble metals by van der Waals-corrected Density Functional Theory A. Ambrosetti, P. L. Silvestrelli, Mar 2016 1
Review
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