Recent implementations in kylin 1.3: Improved computational efficiency of ab initio DMRG and a spin-adapted version of EC-MRCI
文献类型：期刊论文
| 作者 | Song, Yinxuan1; Tian, Yingqi2; Cheng, Yifan3; Ma, Haibo4 |
| 刊名 | CHINESE JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2025-08-01 |
| 卷号 | 38期号:4页码:447-456 |
| 关键词 | Quantum chemistry program Density matrix renormalization group Strong correlation Multi-reference |
| ISSN号 | 1674-0068 |
| DOI | 10.1063/1674-0068/cjcp2506083 |
| 英文摘要 | Accurate evaluation of electron correlations is essential for the reliable quantitative description of electronic structures in strongly correlated systems, including bond-dissociating molecules, polyradicals, large conjugated molecules, and transition metal complexes. To provide a user-friendly tool for studying such challenging systems, our team developed Kylin 1.0 [J. Comput. Chem. 44, 1316 (2023)], an ab initio quantum chemistry program designed for efficient density matrix renormalization group (DMRG) and post-DMRG methods, enabling high-accuracy calculations with large active spaces. We have now further advanced the software with the release of Kylin 1.3, featuring optimized DMRG algorithms and an improved tensor contraction scheme in the diagonalization step. Benchmark calculations on the Mn4CaO5 cluster demonstrate a remarkable speed-up of up to 16 fater than Kylin 1.0. Moreover, a more user-friendly and efficient algorithm [J. Chem. Theory Comput. 17, 3414 (2021)] for sampling configurations from DMRG wavefunction is implemented as well. Additionally, we have also implemented a spin-adapted version of the externally contracted multi-reference configuration interaction (EC-MRCI) method [J. Phys. Chem. A 128, 958 (2024)], further enhancing the program's efficiency and accuracy for electron correlation calculations. |
| 资助项目 | Shandong Provincial Natural Science Foundation[ZR2024ZD30] ; National Natural Science Foundation of China[22325302] ; National Natural Science Foundation of China[22403100] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:001576814900005 |
| 出版者 | CHINESE PHYSICAL SOC |
| 源URL | [http://119.78.100.204/handle/2XEOYT63/41702]  |
| 专题 | 中国科学院计算技术研究所期刊论文_英文 |
| 通讯作者 | Tian, Yingqi; Cheng, Yifan; Ma, Haibo |
| 作者单位 | 1.Shandong Univ, Sch Environm Sci & Engn, Qingdao 266237, Peoples R China 2.Chinese Acad Sci, Inst Comp Technol, Beijing 100190, Peoples R China 3.Nanjing Univ, Sch Chem & Chem Engn, Nanjing 210023, Peoples R China 4.Shandong Univ, Sch Chem & Chem Engn, Key Lab Colloid & Interface Chem, Minist Educ, Qingdao 266237, Peoples R China |
| 推荐引用方式 GB/T 7714 | Song, Yinxuan,Tian, Yingqi,Cheng, Yifan,et al. Recent implementations in kylin 1.3: Improved computational efficiency of ab initio DMRG and a spin-adapted version of EC-MRCI[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2025,38(4):447-456. |
| APA | Song, Yinxuan,Tian, Yingqi,Cheng, Yifan,&Ma, Haibo.(2025).Recent implementations in kylin 1.3: Improved computational efficiency of ab initio DMRG and a spin-adapted version of EC-MRCI.CHINESE JOURNAL OF CHEMICAL PHYSICS,38(4),447-456. |
| MLA | Song, Yinxuan,et al."Recent implementations in kylin 1.3: Improved computational efficiency of ab initio DMRG and a spin-adapted version of EC-MRCI".CHINESE JOURNAL OF CHEMICAL PHYSICS 38.4(2025):447-456. |
入库方式： OAI收割
来源：计算技术研究所
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