On the Calculation of Potentials from Densities

Chris L. Lin

The normalization of scattering states is more than a rote step necessary to calculate expectation values. This normalization actually contains important information regarding the density of the scattering spectrum (along with useful details on the bound states). For many applications, this information is more useful than the wavefunctions themselves. In this paper, we show that this correspondence between scattering state normalization and the density of states is a consequence of the completeness relation, and we present formulas for calculating the density of states, which are applicable to certain potentials. We then apply these formulas to the delta function potential and the square well. We then illustrate how the density of states can be used to calculate the partition function for a system of two particles with a point-like (delta potential) interaction.

S S Vasan, M. Seetharaman, K. S. Raghunathan

J P Coe, Irene D’Amico

We calculate the 'exact' potential corresponding to a one-dimensional interacting system of two electrons with a specific, tailored density. We use one-dimensional density-functional theory with a local-density approximation (LDA) on the same system and calculate densities and energies, which are compared with the 'exact' ones. The 'interacting-LDA system'[4] corresponding to the LDA density is then found and its potential compared with the original one. Finally we calculate and compare the spatial entanglement of the electronic systems corresponding to the interacting-LDA and original interacting system.

K. Husimi, Yoshihiro Kitano, Toshiyuki Nishiyama

Yuansheng Zhao, Hirofumi Nishi, Taichi Kosugi +5 more

While quantum computers have shown significant promise for electronic structure calculations, their potential to accelerate density functional theory (DFT) calculations remains unclear. In this work, we present a qubit-efficient encoding scheme for wavefunctions in Kohn--Sham (KS) DFT, together with a quantum algorithm that computes all occupied orbitals simultaneously. We further show that our algorithm is particularly well suited to the Harris functional, enabling the total energy to be evaluated with a potential exponential speedup over classical approaches by entirely avoiding the costly readout of the electronic density. In addition, we propose a second method for achieving self-consistent DFT calculations using multiple copies of the wavefunction, which likewise circumvents density readout. The applicability of our algorithms is demonstrated through several numerical examples, and their efficiency is compared with that of existing approaches.