From Thomas Fermi Theory to Density Functional Theory . 308
Multicomponent density functional theory with density fitting
... calculated from electronic density fitting, we find a RMSE of ...fitted density that deteriorate the accuracy of absolute energy in 𝐸 4 and 𝐸 5 ...benefit from systematic error cancelations, ...
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Density-functional theory of polar insulators
... absent from the usual local approximations, and the Kohn-Sham electronic system becomes ...deduced from Kohn- Sham wavefunctions is incorrect even if the exact functional is ...
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Deep learning and density-functional theory
... charge density mappings that could replace some, if not all, calculations in KS-DFT ...learn from charge densities and external potentials by calcu- lating the self-consistent charge densities in external ...
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Local Defects in the Thomas-Fermi-von Weizsa cker Theory of Crystals
... ku 1 − u 2 k H 3 (R 3 ) + kφ 1 − φ 2 k H 3 (R 3 ) ≤ C kR nuc k H 1 (R 3 ) . (8) Remark: The constants C from Theorem 1 and Corollary 2 depend on C = C (inf(u 1 + u 2 ) −1 , max{ku 1 k W 1,∞ , ku 2 k W 1,∞ }, ...
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Deriving phase field crystal theory from dynamical density functional theory: Consequences of the approximations
... energy functional and also the expression for the chemi- cal potential, which is a quantity that is a constant at all points in space for equilibrium ...PFC theory, which we name PFC-α to ...a theory ...
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Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory
... (where they are given in the form of polynomial series). These empirical DMCs were obtained from the relative intensities of rovibrational transitions using the Herman-Wallis approach 64,65 or a direct-fit method ...
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Density Functional Theory Embedding for Correlated Wavefunctions
... unchanged from those obtained using KS-DFT with the corresponding XC functional; indeed, the mean absolute dif- ference between the computed WFT-in-DFT and KS-DFT ligation energy is only ...of ...
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Nuclear fission in covariant density functional theory
... Figure 2. Potential energy surfaces of selected nuclei. The energy difference between two neighboring equipotential lines is equal to 0.5 MeV. The saddles along the “Ax” and “Tr-A” fission pathes are shown by solid ...
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Recent Progress in Lattice Density Functional Theory
... A further interesting property is the degree of charge fluctuations X between the impurity and the conduction band. The right-hand inset of Figure 2b shows X as a function of U/t. As already discussed, the ground-state ...
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CiteSeerX — reduced-density-matrix-functional theory
... As a first fully three-dimensional system, we performed a calculation for solid Ne. Figure 3 shows the disconti- nuity of the chemical potential when only the occupation numbers are optimized. The discontinuity in Ne ...
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Uniform magnetic fields in density functional theory
... current density by the physical current in ...suffer from either non- universality or tension with the variation principle—carry over directly a hypothetical LDFT with physical magnetic ...of ...
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Differentiable but exact formulation of density functional theory
... minimizing density to arise from some N -electron wave ...restricted functional derivatives, defined only in directions that conserve some properties of the ...
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Fourteen Easy Lessons in Density Functional Theory
... and density functional approaches by creating a local density approxima- tion (LDA) for the exchange–correlation energy and potential (which he called the Xa approxima- tion ...retiring from ...
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Density-functional theory for fluids in porous media
... fields. From a fundamental point of view, one is interested how condensed matter phenomena 共like phase transitions兲 are al- tered by confinement 关1兴 and the presence of disorder ...equation theory and ...
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Excited states from range separated density functional perturbation theory
... Starting from the energies of a partially interacting Hamiltonian, a first-order correction is defined with two variants of perturbation theory: a straightforward perturbation theory, and an ...
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Modelling uranyl chemistry in liquid ammonia from density functional theory
... Even though uranium is only mildly radioactive, its chemistry can be hazardous; therefore, reliable computational modelling is highly desirable in order to limit the number of experiments that have to be conducted in the ...
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Chemical bonding: the journey from miniature hooks to density functional theory
... infer from their Cohesion, that their Particles attract one another by some Force, which in immediate Contact is exceeding strong, at small distances performs the chymical Operations above-mention’d, and reaches ...
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Existence of positive solutions for a generalized and fractional ordered Thomas Fermi theory of neutral atoms
... In this section, we establish the existence of positive solutions for problem (.) in terms of different values of the parameter λ. From Lemmas . and ., we know that proving the existence of positive solutions ...
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Applications of effective field theory/density functional theory to ground-state properties of nuclei far from stability
... lagrangian density th a t satisfies th e sym m etries im posed by Q C D , w hich is considered th e u n derlying th eo ry of th e nuclear dynam ...d from it, are show n in th e n e x t ...
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Electron localisation function in current density functional theory
... A. M. T. is grateful for support from the Royal Society University Research Fellowship scheme. We are grateful for access to the University of Nottingham High Performance Computing Facility. This work was ...
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