JabRef references

Li W (2018), "凝聚相体系能量和光谱计算的分块方法", In The 31th Annual Conference of Chinese Chemical Society (中国化学会第31届学术年会). Hangzhou, China, May 5-8, 2018.

[BibTeX] [URL]

BibTeX:

@conference{liwei2018-ccs31,
  author = {Li, Wei},
  title = {凝聚相体系能量和光谱计算的分块方法},
  booktitle = {The 31th Annual Conference of Chinese Chemical Society (中国化学会第31届学术年会)},
  year = {2018},
  note = {Invited talk},
  url = {http://www.chemsoc.org.cn/meeting/31th/}
}

Li W (2018), "溶液和分子固体的能量、结构和光谱计算", In 复杂体系理论计算与分子模拟学术交流会. Changsha, China, Dec 14 - 16, 2018.

[BibTeX]

BibTeX:

@conference{liwei2018-changsha,
  author = {Li, Wei},
  title = {溶液和分子固体的能量、结构和光谱计算},
  booktitle = {复杂体系理论计算与分子模拟学术交流会},
  year = {2018},
  note = {Invited talk}
}

Li W (2018), "大体系的能量、结构和电子吸收光谱", In 2018年度复杂体系理论计算与数据库构建研讨会. Nanjing, China, Jan 27-28, 2018.

[Abstract] [BibTeX]

Abstract: 传统的量子化学电子结构方法由于计算标度高，因此很难用于复杂的大分子体系。为了克服该困难，我们发展了两类用于大分子的线性标度的电子结构方法，基于能量的分块（GEBF）方法和分子中的簇（CIM）局域相关方法。在GEBF方法中，大体系的总能量可以表示为一系列静电嵌入的子体系的能量的线性组合，该方法最近被推广到显式相关的耦合簇F12方法、从头算分子动力学模拟（AIMD）、以及溶液的电子吸收光谱等。使用GEBF-F12方法以及周期性（PBC）框架下的PBC-GEBF-F12方法，我们最近研究了包含144个水分子的水簇、包含64个水的周期性水体系的相对能量和结合能；使用GEBF-AIMD方法，我们研究了两种气相多肽的结构动力学演化过程；使用激发态GEBF方法，我们研究了丙酮、吡啶、及尿嘧啶在溶液中的吸收光谱位移。结果表明，GEBF（PBC-GEBF）方法科研用于大体系的能量结构和吸收光谱的准确预测。

BibTeX:

@conference{liwei2018-csdb,
  author = {Li, Wei},
  title = {大体系的能量、结构和电子吸收光谱},
  booktitle = {2018年度复杂体系理论计算与数据库构建研讨会},
  year = {2018},
  note = {Invited talk}
}

Li W (2018), "大分子和凝聚相体系的低标度算法", In 电子结构理论方法青年学者会议. Xiamen, China, Mar 31 - Apr 1, 2018.

[BibTeX]

BibTeX:

@conference{liwei2018-elecs,
  author = {Li, Wei},
  title = {大分子和凝聚相体系的低标度算法},
  booktitle = {电子结构理论方法青年学者会议},
  year = {2018},
  note = {Invited talk}
}

Li W (2017), "Relative Energies and Hydrogen Bonds in Large Ice-Water Systems", In The 10th International Conference on Computational Nano-science and New Energy Materials (第10届计算纳米科学与新能源材料国际研讨会). Jishou, China, Jul 15-20, 2017.

[Abstract] [BibTeX] [URL]

Abstract: The generalized energy-based fragmentation (GEBF) approach [1] has been applied to accurate density functional theory (DFT) and ab initio electron correlation calculations of large water systems [2-4]. Within the framework of GEBF, we developed second-order Møller-Plesset perturbation theory (MP2) and coupled-cluster singles and doubles with noniterative triples corrections [CCSD(T)] methods at the complete basis set (CBS) limit [3]. Within the framework of GEBF and GEBF under the periodic boundary conditions (PBC-GEBF), we developed explicitly correlated MP2-F12 and CCSD(T)-F12 methods [4]. The GEBF-CCSD(T)/CBS results for water 32- and 64-mers show that the GEBF method is capable of providing highly accurate relative energies for these water clusters in a cost-effective way.[3] The GEBF- and PBC-GEBF-CCSD(T)-F12 results for ice-liquid 144-mers and periodic ice-liquid (H2O)64 systems (see Fig. 1) in the melting process of ice-Ih crystals show that the changing of H-bonds and noncovalent interactions significantly influences the DFT performances and the MP2-F12 method provide satisfactory results.[4] Utilizing vibrational spectroscopy and modeling water with DFT or GEBF-DFT-optimized water hexamers and 50-mers, different types of H-bonds are identified and ordered according to their intrinsic strength.[5] The results indicate that there is a striking linear dependence between the intrinsic strength of H-bonding and the delocalization energy associated with charge transfer. With the molecular dynamics simulations for periodic water (H2O)1000 systems at various temperatures, the changes of weak and strong H-bonds explain why warm water freezes faster than cold water (Mpemba effect). [5]

BibTeX:

@conference{liwei2017-cnnem10,
  author = {Li, Wei},
  title = {Relative Energies and Hydrogen Bonds in Large Ice-Water Systems},
  booktitle = {The 10th International Conference on Computational Nano-science and New Energy Materials (第10届计算纳米科学与新能源材料国际研讨会)},
  year = {2017},
  note = {Invited talk},
  url = {http://cnnemx.jsu.edu.cn}
}

Li W (2017), "Fragmentation Approach for Water and Solutions", In The 13th National Conference of Quantum Chemistry (NCQC) of China. Dalian, China, Jun 13-15, 2017.

[Abstract] [BibTeX] [URL]

Abstract: Generalized energy-based fragmentation (GEBF) approach[1] has been
extended to the accurate energy calculations of water[2-3] and the electronic
absorption spectra of molecule in solutions[4]. Within the framework of GEBF
and GEBF under the periodic boundary conditions (PBC), we developed explicitly
correlated F12 coupled-cluster singles and doubles with noniterative triples
corrections [CCSD(T)-F12b] methods.[3] Then, we computed ten ice-liquid
144-mers and ten periodic ice-liquid (H2O)64 systems in the melting process of
ice-Ih crystals. Our results show that the changing of noncovalent interactions
significantly influences the DFT performances and the second-order
Møller-Plesset perturbation theory (MP2-F12) method provide satisfactory
results. In the GEBF approach for localized excited-states, the excited-state
energy of a large system could be represented as the combination of the
excited-state energies of “active subsystems”, which contains the
chromophore center, and the ground-state energies of “inactive
subsystems”.[4] This approach has been implemented at the levels of
time-dependent density functional theory (TDDFT) and approximate coupled
cluster singles and doubles (CC2) method. Our results show that the GEBF-CC2
could be used to validate TDDFT functionals and the GEBF-ωB97XD method could
predict the experimental solvatochromic shifts for small molecules in
solutions. Keywords Fragmentation approach, explicitly correlated, coupled
cluster, Møller-Plesset perturbation theory, time-dependent density functional
theory References [1] Li, S.; Li, W. & Ma, J. Acc. Chem. Res. 2014, 47, 2712.
[2] Wang, K.; Li, W. & Li, S. J. Chem. Theory Comput. 2014, 10, 1546. [3]
Zhang, L.; Li, W.; Fang, T. & Li, S. J. Phys. Chem. A 2017, DOI:
10.1021/acs.jpca.7b03376. [4] Li, W.; Li, Y.; Lin, R. & Li, S. J. Phys. Chem. A
2016, 120, 9667.

BibTeX:

@conference{liwei2017-ncqc13,
  author = {Li, Wei},
  title = {Fragmentation Approach for Water and Solutions},
  booktitle = {The 13th National Conference of Quantum Chemistry (NCQC) of China},
  year = {2017},
  note = {Oral talk},
  url = {http://www.ncqc2017.com/}
}

Li W (2017), "大分子电子结构计算方法研究", In The 14th National Symposium of Computer Chemistry of China (NSCCC). Nanjing, China, November, 2017.

[Abstract] [BibTeX] [URL]

Abstract: 传统的量子化学电子结构方法由于计算标度高，因此很难用于复杂的大分子体系。为了克服该困难，我们发展了两类用于大分子的线性标度的电子结构方法，基于能量的分块（GEBF）方法[1-2]和分子中的簇（CIM）局域相关方法[3-4]。在GEBF方法中，大体系的总能量可以表示为一系列静电嵌入的子体系的能量的线性组合，该方法最近被推广到显式相关的F12方法[5]、溶液的电子吸收光谱[6]等。使用该方法，我们在水簇和溶液体系的能量和光谱研究中取得了一系列进展[5,7]。在CIM方法中，每个占据局域分子轨道的电子相关能贡献可以通过“簇”的计算近似获得，这里“簇”仅包含一小部分局域分子轨道。CIM方法近期也被用于固体表面的吸附[8]、化学反应的多层次和杂化模型[4]。

Fig. 1 The changes of hydrogen bonds in melting process of ice-Ih (H2O)64 crystal
关键词：大分子；线性标度
参考文献
[1] Li, W.; Li, S.; Jiang, Y. J. Phys. Chem. A 2007, 111: 2193.
[2] Li, S.; Li, W.; Ma, J. Acc. Chem. Res. 2014, 47: 2712.
[3] Li, W.; Piecuch, P; Gour, J. R.; Li, S. J. Chem. Phys. 2009, 131: 114109.
[4] Li, W.; Ni, Z; Li, S. Mol. Phys., 2016, 114: 1447.
[5] Wang K.; Li, W.; Li, S. J. Chem. Theory Comput. 2014, 10: 1546.
[6] Li, W.; Li, Y.; Lin, R.; Li, S. J. Phys. Chem. A 2016, 120: 9667.
[7] Zhang, L.; Li, W.; Fang, T.; Li, S. J. Phys. Chem. A 2017, 121: 4030.
[8] Li, W.; Chen, C.; Zhao, D.; Li, S. Int. J. Quantum Chem. 2015, 115: 641.

BibTeX:

@conference{liwei2017-nsccc14,
  author = {Li, Wei},
  title = {大分子电子结构计算方法研究},
  booktitle = {The 14th National Symposium of Computer Chemistry of China (NSCCC)},
  year = {2017},
  note = {Invited talk},
  url = {http://itcc.nju.edu.cn/nsccc2017}
}

Li W (2016), "大体系的基于能量的分块方法和分子中的簇方法", In The 30th Annual Conference of Chinese Chemical Society (中国化学会第30届学术年会). Dalian, China, Jul 1-4, 2016.

[BibTeX] [URL]

BibTeX:

@conference{liwei2016-ccs30,
  author = {Li, Wei},
  title = {大体系的基于能量的分块方法和分子中的簇方法},
  booktitle = {The 30th Annual Conference of Chinese Chemical Society (中国化学会第30届学术年会)},
  year = {2016},
  note = {Invited talk},
  url = {http://www.chemsoc.org.cn/meeting/30th/}
}

[BibTeX] [URL]

BibTeX:

@conference{liwei2016-ccs30,
  author = {Li, Wei},
  title = {大体系的基于能量的分块方法和分子中的簇方法},
  booktitle = {The 30th Annual Conference of Chinese Chemical Society (中国化学会第30届学术年会)},
  year = {2016},
  note = {Invited talk},
  url = {http://www.chemsoc.org.cn/meeting/30th/}
}

Li W (2016), "Generalized Energy-Based Fragmentation Approach for Localized Excited States of Large Systems", In The 6th Symposium on Computational Statistical Mechanics of Complex Systems (第六届复杂体系计算统计力学研讨会). Shenzhen，China, Nov 25-28, 2016.

[BibTeX]

BibTeX:

@conference{liwei2016-csmcs6,
  author = {Li, Wei},
  title = {Generalized Energy-Based Fragmentation Approach for Localized Excited States of Large Systems},
  booktitle = {The 6th Symposium on Computational Statistical Mechanics of Complex Systems (第六届复杂体系计算统计力学研讨会)},
  year = {2016},
  note = {Invited talk}
}

Li W (2016), "Generalized Energy-Based Fragmentation Approach for the Ground and Excited States of Large Systems", In International Conference on Theoretical and High Performance Computational Chemistry 2016 (2016年理论与高性能计算化学国际会议, ICT-HPCC16). Chongqing, China, Oct 14-17, 2016.

[BibTeX] [URL]

BibTeX:

@conference{liwei2016-ict-hpcc16,
  author = {Li, Wei},
  editor = {Zhong Jin (金钟)},
  title = {Generalized Energy-Based Fragmentation Approach for the Ground and Excited States of Large Systems},
  booktitle = {International Conference on Theoretical and High Performance Computational Chemistry 2016 (2016年理论与高性能计算化学国际会议, ICT-HPCC16)},
  year = {2016},
  note = {Oral talk},
  url = {http://ict-hpcc16.vlcc.cn/}
}

Li W (2016), "Cluster-In-Molecule and Generalized Energy-Based Fragmentation Coupled Cluster for Large Systems", In The 9th Congress of the International Society for Theoretical Chemical Physics (ISTCP-IX). Grand Forks, North Dakota, USA, Jul 17-22, 2016.

[Abstract] [BibTeX] [URL]

Abstract: Two linear scaling electronic structure methods,
cluster-in-molecule (CIM)[1-4] and generalized energy-based fragmentation
(GEBF)[5-7] approaches are developed for the coupled-cluster (CC) calculations
of large systems. In the CIM approach[1-2], the correlation energy contribution
of each correlated occupied localized molecular orbital (LMO) can be
approximately obtained from a cluster, which consists a subset of LMOs. Then
the total CIM correlation energy can be obtained as the sum of the correlation
energy contribution of all correlated occupied LMOs. The CIM approach has been
implemented for for the CC singles and doubles (CCSD), CCSD with noniterative
triples corrections [CCSD(T)], and completely renormalized CR-CC(2,3) methods
by using quasi-canonical molecular obtitals (QCMOs)[2]. The multilevel
extensions[3] and hybrid model[4] of CIM approach, which combine the CIM-CC
method and the CIM second-order Møller-Plesset perturbation theory (CIM-MP2)
method, enable the accurate treatments for the relative energies, bond
breaking, and the reactions barriers of medium- or large-sized systems. In the
GEBF approach[5-6], the total energy (or gradients) of a large system
(including the molecular crystals) can be represented as linear combination of
the corresponding energy (or gradients) of various electrostatically embedded
subsystems.[4-5] The GEBF approach has been implemented for CC theory at
various levels, including CCSD, CCSD(T), CR-CC(2,3), explicitly correlated
CCSD-F12x and CCSD(T)-F12x (x = a,b,c)[7], and approximate CC2 and CC3 methods.
In addition, in order to treat large systems with reaction centres or local
area of interests more efficiently, the multilayer GEBF and GEBF-QM/MM models
are also developed by combined GEBF approach with semiempirical quantum methods
or force fields. [1] S. Li, J. Shen, W. Li, Y. Jiang, J. Chem. Phys. 125,
074109 (2006). [2] W. Li, P. Piecuch, J. R. Gour, S. Li, J. Chem. Phys. 131,
114109 (2009). [3] W. Li, P. Piecuch, J. Phys. Chem. A 114, 6721 (2010). [4] W.
Li, Z. Ni, S. Li, Mol. Phys. 114, 1447 (2016). [5] W. Li, S. Li, Y. Jiang, J.
Phys. Chem. A 111, 2193 (2007). [6] S. Li, W. Li, J. Ma, Acc. Chem. Res. 47,
2712 (2014). [7] K. Wang, W. Li, S. Li, J. Chem. Theory Comput. 10, 1546
(2014)

BibTeX:

@conference{liwei2016-istcp9,
  author = {Li, Wei},
  editor = {Mark Hoffmann},
  title = {Cluster-In-Molecule and Generalized Energy-Based Fragmentation Coupled Cluster for Large Systems},
  booktitle = {The 9th Congress of the International Society for Theoretical Chemical Physics (ISTCP-IX)},
  year = {2016},
  note = {Invited talk},
  url = {http://istcp-2016.org/}
}

Li W (2016), "基于分块的量子化学方法及应用", In 第一届复杂体系理论计算的新进展研讨会. Nanjing, China, Apr 26, 2016.

[BibTeX]

BibTeX:

@conference{liwei2016-nptccs1,
  author = {Li, Wei},
  title = {基于分块的量子化学方法及应用},
  booktitle = {第一届复杂体系理论计算的新进展研讨会},
  year = {2016},
  note = {Invited talk}
}

Li W (2015), "Fragment-Based Calculations and Simulations of Complex Systems", In The 5th Symposium on Computational Statistical Mechanics of Complex Systems (第五届复杂体系计算统计力学研讨会). Beijing，China, Oct 23-25, 2015.

[BibTeX]

BibTeX:

@conference{liwei2015-csmcs5,
  author = {Li, Wei},
  editor = {Qiang Shi (史强)},
  title = {Fragment-Based Calculations and Simulations of Complex Systems},
  booktitle = {The 5th Symposium on Computational Statistical Mechanics of Complex Systems (第五届复杂体系计算统计力学研讨会)},
  year = {2015},
  note = {Invited talk}
}

Li W (2014), "Improved Energy Derivatives in the Generalized Energy-Based Fragmentation Approach", In The 29th Annual Conference of Chinese Chemical Society (中国化学会第29届学术年会). Beijing, China, Aug 4-7, 2014.

[BibTeX] [URL]

BibTeX:

@conference{liwei2014-ccs29,
  author = {Li, Wei},
  title = {Improved Energy Derivatives in the Generalized Energy-Based Fragmentation Approach},
  booktitle = {The 29th Annual Conference of Chinese Chemical Society (中国化学会第29届学术年会)},
  year = {2014},
  note = {Invited talk},
  url = {http://www.chemsoc.org.cn/meeting/29th/}
}

Li W (2014), "Linear Scaling Explicitly Correlated MP2-F12 and CCSD(T)-F12a Methods for Large Systems", In The 12th National Conference of Quantum Chemistry (NCQC) of China. Taiyuan, China, Jun 13-15, 2014.

[BibTeX]

BibTeX:

@conference{liwei2014-ncqc12,
  author = {Li, Wei},
  title = {Linear Scaling Explicitly Correlated MP2-F12 and CCSD(T)-F12a Methods for Large Systems},
  booktitle = {The 12th National Conference of Quantum Chemistry (NCQC) of China},
  year = {2014},
  note = {Oral talk}
}

Li W (2013), "Linear Scaling Explicitly Correlated F12 Methods for the Relative Energies", In The 6th Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC 6). Gyeongju, Korea, Jul 10-13, 2013.

[BibTeX] [URL]

BibTeX:

@conference{liwei2013-apctcc6,
  author = {Li, Wei},
  title = {Linear Scaling Explicitly Correlated F12 Methods for the Relative Energies},
  booktitle = {The 6th Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC 6)},
  year = {2013},
  note = {Oral talk},
  url = {http://phome.postech.ac.kr/user/apctcc6/}
}

Li W (2012), "A Refined Cluster-In-Molecule Local Correlation Approach for Predicting the Relative Energies of Large Systems", In The 28th Annual Conference of Chinese Chemical Society (中国化学会第28届学术年会). Chengdu, China, Apr 13-16, 2012.

[BibTeX] [URL]

BibTeX:

@conference{liwei2012-ccs28,
  author = {Li, Wei},
  title = {A Refined Cluster-In-Molecule Local Correlation Approach for Predicting the Relative Energies of Large Systems},
  booktitle = {The 28th Annual Conference of Chinese Chemical Society (中国化学会第28届学术年会)},
  year = {2012},
  note = {Invited talk},
  url = {http://www.chemsoc.org.cn/meeting/28th/}
}

Li W (2012), "High Accuracy Calculations of Large Systems and Chemical Reactions", In The 2nd Dalian-Nanjing Youth Symposium of Theoretical Chemistry (第二届大连-南京理论化学青年论坛). Nanjing, China, Sep 21-23, 2012.

[BibTeX]

BibTeX:

@conference{liwei2012-dlnj2,
  author = {Li, Wei},
  title = {High Accuracy Calculations of Large Systems and Chemical Reactions},
  booktitle = {The 2nd Dalian-Nanjing Youth Symposium of Theoretical Chemistry (第二届大连-南京理论化学青年论坛)},
  year = {2012},
  note = {Invited talk}
}

Li W (2012), "The Electron Correlation Methods of Large Molecules", In The Symposium of Theorectial Simulations for the Structures and Functions of Large Molecules. Nanjing, China, May 11-13, 2012.

[BibTeX]

BibTeX:

@conference{liwei2012-sflm,
  author = {Li, Wei},
  title = {The Electron Correlation Methods of Large Molecules},
  booktitle = {The Symposium of Theorectial Simulations for the Structures and Functions of Large Molecules},
  year = {2012},
  note = {Oral talk}
}

Li W (2011), "Cluster-In-Molecule Method and Its Application in the Chemical Reactions", In The 1st Dalian-Nanjing Youth Symposium of Theoretical Chemistry (第一届大连-南京理论化学青年论坛). Dalian, China, Sep 24-25, 2011.

[BibTeX]

BibTeX:

@conference{liwei2011-dlnj1,
  author = {Li, Wei},
  title = {Cluster-In-Molecule Method and Its Application in the Chemical Reactions},
  booktitle = {The 1st Dalian-Nanjing Youth Symposium of Theoretical Chemistry (第一届大连-南京理论化学青年论坛)},
  year = {2011},
  note = {Invited talk}
}

Li W (2011), "The Electron Correlation Method for Large Molecules and Its Application in the Chemical Reactions", In The 11th National Conference of Quantum Chemistry (NCQC) of China. Hefei, China, May 27-30, 2011.

[BibTeX]

BibTeX:

@conference{liwei2011-ncqc11,
  author = {Li, Wei},
  title = {The Electron Correlation Method for Large Molecules and Its Application in the Chemical Reactions},
  booktitle = {The 11th National Conference of Quantum Chemistry (NCQC) of China},
  year = {2011},
  note = {Oral talk}
}

Li W (2011), "Electronic Structure Methods for Large Systems: Methodological Developments and Applications", In The 6th International Conference on Theoretical Chemistry, Molecular Modeling and Life Sciences (第六届国际理论化学、分子模拟和生命科学研讨会). Guangzhou, China, Nov 11-14, 2011.

[BibTeX]

BibTeX:

@conference{liwei2011-tcmmls6,
  author = {Li, Wei},
  title = {Electronic Structure Methods for Large Systems: Methodological Developments and Applications},
  booktitle = {The 6th International Conference on Theoretical Chemistry, Molecular Modeling and Life Sciences (第六届国际理论化学、分子模拟和生命科学研讨会)},
  year = {2011},
  note = {Invited talk}
}