黎书华
线性标度的量子化学计算方法,多参考态电子相关方法,无机及有机金属反应的理论研究等
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- 姓名:黎书华
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学术头衔:
博士生导师
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学科领域:
物理化学
- 研究兴趣:线性标度的量子化学计算方法,多参考态电子相关方法,无机及有机金属反应的理论研究等
黎书华,1969年生。1990年在中南工业大学化学系本科毕业。1996年毕业于南京大学化学化工学院,获理学博士学位。随后,在南京大学物理系(1996-1998)、美国Texas A&M大学化学系(1998-2000)从事博士后研究。2000年-2002年任南京大学化学化工学院副教授。2002年起任南京大学化学化工学院教授、博士生导师。2002年获中国化学会青年化学奖。2003年获霍英东教育基金会第九届高等院校青年教师基金资助。迄今为止,已主持了三项国家自然科学面上(含青年)基金,一项科技部973课题,并参与了一项国家自然科学基金重点项目。
研究领域包括:线性标度的量子化学计算方法,多参考态电子相关方法,无机及有机金属反应的理论研究等。发展了一类新的多参考态耦合簇方法-块相关耦合簇方法,及一些线性标度的量子化学计算方法,分别为小分子势能面的精确计算和大分子体系的量子化学计算提供了新的有效的途径。共发表SCI论文30多篇,其中大部分发表在国际知名期刊上。
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9
黎书华, Shuhua Li
JOURNAL OF CHEMICAL PHYSICS VOLUME 120, NUMBER 11 15 MARCH 2004,-0001,():
-1年11月30日
The general formalism of the block-correlated coupled cluster (BCCC) method, an alternative multireference coupled cluster method for calculating the ground-state electronic structures of molecular systems, has been presented. The BCCC theory is constructed in terms of a complete set of many-electron states of individual blocks, assumed that the whole system could be partitioned into a set of blocks. The reference state in the BCCC is selected as a tensor product of the most important many-electron state of each system block. By truncating the cluster operator to a certain n-block correlation level, an approximate but size-extensive BCCC method, denoted as BCCCn, is defined. For reducing the computational effort but without much loss of accuracy, the reduced density matrix is introduced to generate an optimal subset of many-electron states for each block. I have implemented the BCCCn (n52,3) methods within the S51/2 Heisenberg Hamiltonian, and applied them to calculate the ground-state energies of one-dimensional spin chains and quasi-one-dimensional two-leg spin ladders. The calculated results show that with the appropriate partition of the studied systems the BCCC3 method can yield quite satisfactory ground-state energies for these spin systems.
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黎书华, Shuhua Li, † Michael B. Hall, *, † Juergen Eckert, ‡ Craig M. Jensen, § and Alberto Albinati^
J. Am. Chem. Soc. 2000, 122, 2903~2910,-0001,():
-1年11月30日
Density functional calculations (B3LYP) on IrXH2(
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【期刊论文】Divide-and-conquer local correlation approach to the correlation energy of large molecules
黎书华, Wei Li and Shuhua Li a)
JOURNAL OF CHEMICAL PHYSICS VOLUME 121, NUMBER 14 8 OCTOBER 2004,-0001,():
-1年11月30日
A divide-and-conquer local correlation approach for correlation energy calculations on large molecules is proposed for any post-Hartree-Fock correlation method. The main idea of this approach is to decompose a large system into various fragments capped by their local environments. The total correlation energy of the whole system can be approximately obtained as the summation of correlation energies from all capped fragments, from which correlation energies from all adjacent caps are removed. This approach computationally achieves linear scaling even for medium-sized systems. Our test calculations for a wide range of molecules using the 6-31G or 6-31G** basis set demonstrate that this simple approach recovers more than 99.0% of the conventional second-order M
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【期刊论文】Is Ferromagnetic Spin Coupling Constant within Homologous Di- and Triradicals?
黎书华, Shuhua Li, Jing Ma, and Yuansheng Jiang*
J. Phys. Chem. 1996, 100, 4775~4780,-0001,():
-1年11月30日
By means of the powerful Lanczos algorithm, the nonempirical valence bond (VB) model has been applied to investigate the low-lying electronic states for three typical types of homologous
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黎书华, Shuhua Li and Yuansheng Jiang*
J. Am. Chem. Soc. 1995, 117.8401~8406,-0001,():
-1年11月30日
The Lanczos method is employed to solve the valence bond model exactly for n-electronic systems of benzenoid hydrocarbons. The exact valence bond ground-state wave functions have been obtained for benzenoid hydrocarbons of up to 20 n centers. By defining a set of local indices which can be easily calculated from these wave functions, bond lengths, reactivity, and local aromaticity of these benzenoid hydrocarbons have been discussed in a systematic way. The results are in excellent agreement with the known experimental facts and related predictions from molecular orbital theory.
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黎书华, SHUHUA LI, JING MA, YUANSHENG JIANG
J Comput Chem 23: 237-244, 2002,-0001,():
-1年11月30日
A linear scaling local correlation approach is proposed for approximately solving the coupled cluster doubles (CCD) equations of large systems in a basis of orthogonal localized molecular orbitals (LMOs). By restricting double excitations from spatially close occupied LMOs into their associated virtual LMOs, the number of significant excitation amplitudes scales only linearly with molecular size in large molecules. Significant amplitudes are obtained to a very good approximation by solving the CCD equations of various subsystems, each of which is made up of a cluster associated with the orbital indices of a subset of significant amplitudes and the local environmental domain of the cluster. The combined effect of these two approximations leads to a linear scaling algorithm for large systems. By using typical thresholds, which are designed to target an energy accuracy, our numerical calculations for a wide range of molecules using the 6-31G or 6-31G∗ basis set demonstrate that the present local correlation approach recovers more than 98.5% of the conventional CCD correlation energy.
coupled cluster, local correlation, linear scaling, localized molecular orbital
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【期刊论文】Mechanism of Ruthenium-Catalyzed Alder Ene-Type Reaction: A Theoretical Study
黎书华, Hui Chen and Shuhua Li*
Organometallics 2005, 24, 872~884,-0001,():
-1年11月30日
Density functional calculations have been used to explore the potential energy profiles of the Alder ene reaction catalyzed by CpRu(COD)Cl in polar solvents. Three model catalysts, CpRuCl, CpRu(H2O)+, and CpRu+, have been investigated separately, and the results are compared. Our calculations reveal that with CpRuCl as the catalyst the ruthenacyclopentene mechanism is clearly preferred over the
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黎书华, Shuhua Li and Michael B. Hall*
Inorg. Chem. 2001, 40, 18~24,-0001,():
-1年11月30日
Density functional theory has been used to predict the structures of a variety of active site models for the unready states, Ni-A and Ni-SU, of the [NiFe] hydrogenase from DesulfoVibrio gigas. By comparing available experimental results on Ni-A, Ni-SU, and Ni-SI with the computational results on these model complexes, we have been able to identify the most likely formulas and structures for the active sites of Ni-A and Ni-SU. Ni-A is predicted to be a Ni(III)-Fe(II) species with the bridging hydroxo ligand, rather than the expected oxo ligand, while Ni-SU is predicted to be a Ni(II)-Fe(II) species with a water molecule coordinated to the Fe center. Both have one of the terminal S atoms (cysteines) protonated.
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【期刊论文】Pair-correlated coupled cluster theory: An alternative multireference coupled cluster method
黎书华, Shuhua Li, a) Jing Ma, and Yuansheng Jiang
JOURNAL OF CHEMICAL PHYSICS VOLUME 118, NUMBER 13 1 APRIL 2003,-0001,():
-1年11月30日
We describe an alternative multireference coupled cluster (MRCC) method, pair-correlated coupled cluster (PCCC) theory, for treating the ground state of closed-shell systems with degeneracy or quasidegeneracy. With the separated electron pair (SEP) wave function as a reference, the PCCC wave function is truncated according to how many electron pairs are explicitly correlated. The inclusion of only two-pair correlation defines the PCCC2 scheme, and the inclusion of up to three-pair correlation gives the PCCC3 scheme. The PCCC theory is well defined within the natural orbital (of the SEP reference) description and size extensive.We present the formalism of the PCCC theory by taking the PCCC2 scheme as an example, and implement the PCCC2 and PCCC3 schemes at the ab initio level with various basis sets. Then illustrative applications are presented for systems such as the perpendicular insertion reaction path of Be into H2, the simultaneous bond stretching in AlH3 and H2O. The results show that the overall performance of PCCC methods is competitive to that of the RCCSD (T) or UCCSD9 (T) method at stretched geometries, but slightly inferior to that of the CCSD (T) method at the equilibrium geometry.
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