3 papers
quant-ph2025
Feasibility of first principles molecular dynamics in fault-tolerant quantum computer by quantum phase estimation
Ichio Kikuchi, Akihito Kikuchi
This article shows a proof of concept regarding the feasibility of ab initio molecular simulation, wherein the wavefunctions and the positions of nuclei are simultaneously determin…
quant-ph2024
Symbolic, numeric and quantum computation of Hartree-Fock equation
Ichio Kikuchi, Akihito Kikuchi
In this article, we discuss how a kind of hybrid computation, which employs symbolic, numeric, classic, and quantum algorithms, allows us to conduct Hartree-Fock electronic structu…
physics.comp-ph2024
Molecular Algebraic Geometry: Electronic Structure of H as Algebraic Variety
Ichio Kikuchi, Akihito Kikuchi
In this article, we demonstrate the restricted Hartree-Fock electronic structure computation of the molecule through computational algebra. We approximate the Hartree-Fock…