4 papers
Taming Multi-Domain, -Fidelity Data: Towards Foundation Models for Atomistic Scale Simulations
Tomoya Shiota, Kenji Ishihara, Tuan Minh Do +2
Machine learning interatomic potentials (MLIPs) are changing atomistic simulations in the field of chemistry and materials science. However, constructing a single universal MLIP th…
A Practical Open-Source Software Stack for a Cloud-Based Quantum Computing System
Norihiro Kakuko, Shun Gokita, Naoyuki Masumoto +10
Since the late 2010s, quantum computers have become commercially available, and the number of services that users can run remotely via cloud servers is increasing. In Japan, severa…
Integrating Classical and Quantum Software for Enhanced Simulation of Realistic Chemical Systems
Tomoya Shiota, Klaas Gunst, Toshio Mori +2
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2…
Auxiliary-field quantum Monte Carlo method with quantum selected configuration interaction
Yuichiro Yoshida, Luca Erhart, Takuma Murokoshi +5
We propose using the wave function generated by the quantum selected configuration interaction (QSCI) method as the trial wave function in phaseless auxiliary-field quantum Monte C…