Xiantao Li

Implementation of the Density-functional Theory on Quantum Computers with Linear Scaling with respect to the Number of Atoms

2023 · arXiv (Cornell University)

Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing the Hamiltonian, for which a classical algorithm typically …