Zinc powder (Zn-P) anode is a more practical choice in industrial production compared with
zinc foil, benefiting from its high exposed surface area and potential utilization rate for …

We prove the existence of solutions of the reduced Hartree–Fock equations at finite
temperature for a periodic crystal with a small defect, and show the total screening of the …

We consider atomistic geometry relaxation in the context of linear tight binding models for
point defects. A limiting model as Fermi-temperature is sent to zero is formulated, and an …

We formulate and implement Helical Density Functional Theory (Helical DFT)—a self-
consistent first principles simulation method for nanostructures with helical symmetries. Such …

We consider a family of-periodic Schrödinger operators with rapidly oscillating potentials on,
where is a Bravais lattice of, the two-scale potential is-periodic with zero mean with respect …

Numerical Methods for Kohn–Sham Models: Discretization, Algorithms, and Error Analysis |
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Despite decades of practice, finite-size errors in many widely used electronic structure
theories for periodic systems remain poorly understood. For periodic systems using a …

We introduce a new numerical method to compute resonances induced by localized defects
in crystals. This method solves an integral equation in the defect region to compute analytic …

We consider an electron in a localized potential submitted to a weak external, time-
dependent field. In the linear response regime, the response function can be computed …

We introduce a practical and efficient approach for calculating the all-electron full potential
bandstructure in real space, employing a finite element basis. As an alternative to the k …