# A general penalty method for density‐to‐potential inversion

@article{Kumar2020AGP, title={A general penalty method for density‐to‐potential inversion}, author={Ashish Kumar and Manoj K. Harbola}, journal={arXiv: Atomic Physics}, year={2020} }

A general penalty method is presented for the construction of of Kohn-Sham system for given density through Levy's constrained-search. The method uses a functional $S[\rho]$ of one's choice. Different forms of $S[\rho]$ are employed to calculate the kinetic energy and exchange-correlation potential of atoms, jellium spheres, and Hookium and consistency among results obtained from them is shown.

## 3 Citations

### n2v: A density‐to‐potential inversion suite. A sandbox for creating, testing, and benchmarking density functional theory inversion methods

- GeologyWIREs Computational Molecular Science
- 2022

From the most fundamental to the most practical side of density functional theory (DFT), Kohn–Sham inversions (iKS) can contribute to the development of functional approximations and shed light on…

### Inverse Kohn-Sham Density Functional Theory: Progress and Challenges.

- Computer ScienceThe journal of physical chemistry letters
- 2021

New ideas to make iKS problems more tractable, provide an overall strategy for performing numerical density-to-potential inversions, and discuss challenges and future directions are introduced.

### Density functionals and Kohn-Sham potentials with minimal wavefunction preparations on a quantum computer

- Computer Science
- 2020

This work demonstrates a general method for obtaining the exact functional as a machine learned model from a sufficiently powerful quantum computer and demonstrates how the classical user can access commonly used time- and temperature-dependent approximations from the ground state model.

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