5 papers
Parity violation effects in helical osmocene: theoretical analysis and experimental prospects
Eduardus, Agathe Bonifacio, Mathieu Manceau +11
We present a computational investigation of the parity-violating (PV) contributions to the vibrational transitions and nuclear magnetic resonance shieldings of helical osmocene. A…
Expanding Universal Machine Learning Interatomic Potentials to 97 Elements Towards Nuclear Applications
Naoya Kuroda, Kenji Ishihara, Tomoya Shiota +1
Machine learning interatomic potentials (MLIPs) evaluate potential energy surfaces orders of magnitude faster while maintaining accuracy comparable to first-principles calculations…
Doubling the size of quantum selected configuration interaction based on seniority-zero space and its application to QC-QSCI-AFQMC
Yuichiro Yoshida, Takuma Murokoshi, Rika Nakagawa +6
We propose doubly occupied configuration interaction-quantum selected configuration interaction (DOCI-QSCI), which samples from the seniority-zero space. While the use of this spac…
Enhancement of the molecular electron chirality by electronic excitation
Naoya Kuroda, Masato Senami
Previously, it was predicted that the parity-violating energy difference (PVED) between enantiomers and the molecular electron chirality (MEC), which is the integrated value of the…
Enhancement of parity-violating energy difference of CHFClBr, CHFClI, and CHFBrI by breaking the cancellation among valence orbital contributions
Naoya Kuroda, Ayaki Sunaga, Masato Senami
The enhancement of the parity-violating energy difference (PVED) by electronic excitation is studied for H ( O, S, Se, Te), CHFClBr, CHFClI, and CHFBrI. To clarify the…