Recent implementations in kylin 1.3: Improved computational efficiency of <i>ab initio</i> DMRG and a spin-adapted version of EC-MRCI

doi:10.1063/1674-0068/cjcp2506083

	*Recent implementations in kylin 1.3: Improved computational efficiency of ab initio* DMRG and a spin-adapted version of EC-MRCI**
	Song, Yinxuan 1; Tian, Yingqi 2; Cheng, Yifan 3; Ma, Haibo 4
	2025-08-01
发表期刊	CHINESE JOURNAL OF CHEMICAL PHYSICS
ISSN	1674-0068
卷号	38 期号:4 页码:447-456
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.
关键词	Quantum chemistry program Density matrix renormalization group Strong correlation Multi-reference
DOI	10.1063/1674-0068/cjcp2506083
收录类别	SCI
语种	英语
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
WOS类目	Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:001576814900005
出版者	CHINESE PHYSICAL SOC
引用统计
文献类型	期刊论文
条目标识符	http://119.78.100.204/handle/2XEOYT63/41703
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.