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Orbital-free density functional theory with first-quantized quantum subroutines
Yusuke Nishiya, Hirofumi Nishi, Taichi Kosugi +1
In this study, we propose a quantum-classical hybrid scheme for performing orbital-free density functional theory (OFDFT) using probabilistic imaginary-time evolution (PITE), desig…
First-quantized adiabatic time evolution for the ground state of a many-electron system and the optimal nuclear configuration
Yusuke Nishiya, Hirofumi Nishi, Yannick Couzinié +2
We propose a novel adiabatic time evolution (ATE) method for obtaining the ground state of a quantum many-electron system on a quantum circuit based on first quantization. As a str…
Quadratic acceleration of multi-step probabilistic algorithms for state preparation
Hirofumi Nishi, Taichi Kosugi, Yusuke Nishiya +1
For quantum state preparation, a non-unitary operator is typically designed to decay undesirable states contained in an initial state using ancilla qubits and a probabilistic actio…
Annealing for prediction of grand canonical crystal structures: Efficient implementation of n-body atomic interactions
Yannick Couzinie, Yusuke Nishiya, Hirofumi Nishi +3
We propose an annealing scheme usable on modern Ising machines for crystal structures prediction (CSP) by taking into account the general n-body atomic interactions, and in particu…