PMID- 36610957
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20230109
LR  - 20230111
IS  - 1089-7690 (Electronic)
IS  - 0021-9606 (Linking)
VI  - 158
IP  - 1
DP  - 2023 Jan 7
TI  - Hierarchical equations of motion approach for accurate characterization of spin 
      excitations in quantum impurity systems.
PG  - 014106
LID - 10.1063/5.0131739 [doi]
AB  - Recent technological advancement in scanning tunneling microscopes has enabled 
      the measurement of spin-field and spin-spin interactions in single atomic or 
      molecular junctions with an unprecedentedly high resolution. Theoretically, 
      although the fermionic hierarchical equations of motion (HEOM) method has been 
      widely applied to investigate the strongly correlated Kondo states in these 
      junctions, the existence of low-energy spin excitations presents new challenges 
      to numerical simulations. These include the quest for a more accurate and 
      efficient decomposition for the non-Markovian memory of low-temperature 
      environments and a more careful handling of errors caused by the truncation of 
      the hierarchy. In this work, we propose several new algorithms, which 
      significantly enhance the performance of the HEOM method, as exemplified by the 
      calculations on systems involving various types of low-energy spin excitations. 
      Being able to characterize both the Kondo effect and spin excitation accurately, 
      the HEOM method offers a sophisticated and versatile theoretical tool, which is 
      valuable for the understanding and even prediction of the fascinating quantum 
      phenomena explored in cutting-edge experiments.
FAU - Zhang, Daochi
AU  - Zhang D
AUID- ORCID: 0000-0003-1921-8141
AD  - Hefei National Research Center for Physical Sciences at the Microscale and 
      Synergetic Innovation Center of Quantum Information and Quantum Physics, 
      University of Science and Technology of China, Hefei, Anhui 230026, China.
FAU - Zuo, Lijun
AU  - Zuo L
AD  - Hefei National Research Center for Physical Sciences at the Microscale and 
      Synergetic Innovation Center of Quantum Information and Quantum Physics, 
      University of Science and Technology of China, Hefei, Anhui 230026, China.
FAU - Ye, Lyuzhou
AU  - Ye L
AUID- ORCID: 0000-0001-8016-722X
AD  - Hefei National Research Center for Physical Sciences at the Microscale and 
      Synergetic Innovation Center of Quantum Information and Quantum Physics, 
      University of Science and Technology of China, Hefei, Anhui 230026, China.
FAU - Chen, Zi-Hao
AU  - Chen ZH
AUID- ORCID: 0000-0002-2575-0081
AD  - Hefei National Research Center for Physical Sciences at the Microscale and 
      Synergetic Innovation Center of Quantum Information and Quantum Physics, 
      University of Science and Technology of China, Hefei, Anhui 230026, China.
FAU - Wang, Yao
AU  - Wang Y
AUID- ORCID: 0000-0003-2939-208X
AD  - Hefei National Research Center for Physical Sciences at the Microscale and 
      Synergetic Innovation Center of Quantum Information and Quantum Physics, 
      University of Science and Technology of China, Hefei, Anhui 230026, China.
FAU - Xu, Rui-Xue
AU  - Xu RX
AUID- ORCID: 0000-0001-9931-201X
AD  - Hefei National Research Center for Physical Sciences at the Microscale and 
      Synergetic Innovation Center of Quantum Information and Quantum Physics, 
      University of Science and Technology of China, Hefei, Anhui 230026, China.
FAU - Zheng, Xiao
AU  - Zheng X
AUID- ORCID: 0000-0002-9804-1833
AD  - Hefei National Research Center for Physical Sciences at the Microscale and 
      Synergetic Innovation Center of Quantum Information and Quantum Physics, 
      University of Science and Technology of China, Hefei, Anhui 230026, China.
FAU - Yan, YiJing
AU  - Yan Y
AUID- ORCID: 0000-0002-4499-8154
AD  - Hefei National Research Center for Physical Sciences at the Microscale and iChEM, 
      University of Science and Technology of China, Hefei, Anhui 230026, China.
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
SB  - IM
EDAT- 2023/01/08 06:00
MHDA- 2023/01/08 06:01
CRDT- 2023/01/07 22:02
PHST- 2023/01/07 22:02 [entrez]
PHST- 2023/01/08 06:00 [pubmed]
PHST- 2023/01/08 06:01 [medline]
AID - 10.1063/5.0131739 [doi]
PST - ppublish
SO  - J Chem Phys. 2023 Jan 7;158(1):014106. doi: 10.1063/5.0131739.