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We present an analysis and extension of our constraint-based approach to orbital-free ͑OF͒ kinetic-energy ͑KE͒ density functionals intended for the calculation of quantum-mechanical forces in multiscale molecular-dynamics simulations. Suitability for realistic system simulations requires that the OF-KE functional yield accurate forces on the nuclei yet be… (More)
Reliable, tractable computational characterization of warm dense matter is a challenging task because of the wide range of important aggregation states and effective interactions involved. Contemporary best practice is to do ab initio molecular dynamics on the ion constituents with the forces from the electronic population provided by density functional… (More)
The subject paper by H. Safouhi (J Mol Model 12:213-220, 2006) presents a scheme based on a nonlinear convergence acceleration transformation for the numerical evaluation of two-center overlap integrals of Slater-type orbitals. In this comment we argue that there is no reason to adopt such an approach, as well-known methods for these integrals are… (More)
Many-electron systems confined at substantial finite temperatures and densities present a major challenge to density functional theory. In particular, there is comparatively little systematic knowledge about the behavior of free-energy density functionals for temperatures and pressures of interest, for example, in the study of warm dense matter (WDM). As… (More)
Integrals which are individually singular, but which may be combined to yield convergent expressions, are needed for computations of relativistic effects and various properties of atomic and quasiatomic systems. As computations become more detailed and precise, more such integrals are required. This paper presents general formulas for the radial parts of… (More)
The Genkin-Mednis approach to the longitudinal polarizability of infinite polymer chains is revisited. It is shown that the correction of a small error in the formula for the dipole oscillator strength brings that quantity to a manifestly antihermitian form and leads to greater consistency in the computation of related quantities.
A paper by F. W. King, "Analysis of some integrals arising in the atomic four-electron problem", contains expressions which it is shown can be further simplified to an extent making the formulation significantly more efficient. Two errors in one of the equations are also identified.