MULTI-REFERENCE

作品数:24被引量:17H指数:3
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相关领域:理学更多>>
相关作者:谢代前许传秀张东辉更多>>
相关机构:中国科学院南京大学更多>>
相关期刊:《Science China Chemistry》《Journal of Beijing Institute of Technology》《Chinese Physics B》《Chinese Physics Letters》更多>>
相关基金:国家自然科学基金中国博士后科学基金国家高技术研究发展计划更多>>
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Fully relativistic energies,transition properties,and lifetimes of lithium-like germanium
《Chinese Physics B》2024年第10期52-61,共10页Shuang Li Jing Zhou Liu-Hong Zhu Xiu-Fei Mei Jun Yan 
supported by the Research Foundation for Higher Level Talents of West Anhui University(Grant No.WGKQ2021005).
Employing two fully relativistic methods,the multi-reference configuration Dirac-Hartree-Fock(MCDHF)methodand the relativistic many-body perturbation theory(RMBPT)method,we report energies and lifetime values for the ...
关键词:MULTI-REFERENCE Dirac-Hartree-Fock relativistic many-body perturbation radiative rate lifetime 
Low-lying electronic states of osmium monoxide OsO
《Chinese Physics B》2023年第11期24-32,共9页严汶 邹文利 
Project supported by the National Natural Science Foundation of China (Grant No. 22073072);the Double First-Class University Construction Project of Northwest University。
The ground state of osmium monoxide(OsO) has long been controversial. In this paper, the low-lying Λ–S and ? electronic states of OsO have been comprehensively studied by the high-precision multi-reference calculati...
关键词:transition dipole moment multi-reference second-order perturbation theory spin-orbit coupling exacttwo-component 
Fully relativistic many-body perturbation energies,transition properties,and lifetimes of lithium-like iron Fe XXIV
《Chinese Physics B》2023年第10期90-99,共10页李双 赵敏 刘国庆 胡昌宝 潘国柱 
Project supported by the Research Foundation for Higher Level Talents of West Anhui University(Grant No.WGKQ2021005)。
Employing the advanced relativistic configuration interaction(RCI)combined with the many-body perturbation theory(RMBPT)method,we report energies and lifetime values for the lowest 35 energy levels from the(1s^(2))nl ...
关键词:relativistic many-body perturbation multi-reference configuration radiative rates LIFETIME 
Multi-reference lens-less Fourier-transform holography with a Greek-ladder sieve array被引量:1
《Chinese Optics Letters》2020年第2期20-22,共3页Jing Xie Junyong Zhang Xue Pan Shenlei Zhou Weixin Ma 
supported by the Youth Innovation Promotion Association of the Chinese Academy of Sciences(No.2017292);the National Natural Science Foundation of China(Nos.61775222 and 11604350)。
Lens-less Fourier-transform holography has been actively studied because of its simple optical structure and its single-shot recording.However,a low-contrast interferogram between the reference and object waves limits...
关键词:digital HOLOGRAPHY DIFFRACTIVE lens X-ray imaging 
Low-lying electronic states of aluminum monoiodide
《Chinese Physics B》2019年第4期150-156,共7页Xiang Yuan Shuang Yin Yi Lian Pei-Yuan Yan Hai-Feng Xu Bing Yan 
Project supported by the National Key Research and Development Program of China(Grant No.2017YFA0403300);the National Natural Science Foundation of China(Grant Nos.11874179,11574114,and 11874177);the Natural Science Foundation of Jilin Province,China(Grant Nos.20180101289JC)
High-level ab initio calculations of aluminum monoiodide(AlI) molecule are performed by utilizing the multireference configuration interaction plus Davidson correction(MRCI+Q) method. The core-valence correlation(CV) ...
关键词:ALI molecule potential energy curves(PECs) core-valence correlation spin–orbit coupling MULTI-REFERENCE configuration interaction(MRCI) 
Noise cancellation of a multi-reference full-wave magnetic resonance sounding signal based on a modified sigmoid variable step size least mean square algorithm被引量:1
《Journal of Central South University》2017年第4期900-911,共12页TIAN Bao-feng ZHOU Yuan-yuan ZHU Hui JIANG Chuan-dong YI Xiao-feng 
Projects(41204079,41504086)supported by the National Natural Science Foundation of China;Project(20160101281JC)supported by the Natural Science Foundation of Jilin Province,China;Projects(2016M590258,2015T80301)supported by the Postdoctoral Science Foundation of China
Nano-volt magnetic resonance sounding(MRS) signals are sufficiently weak so that during the actual measurement, they are affected by environmental electromagnetic noise, leading to inaccuracy of the extracted characte...
关键词:magnetic resonance SOUNDING SIGNAL MULTI-REFERENCE coils adaptive noise CANCELLATION SIGMOID variable step size least mean SQUARE (SVSLMS) 
Molecular Application of a State Specific Multi-Reference Brillouin-Wigner Perturbation Theory
《Chinese Physics Letters》2016年第2期22-25,共4页H.Aksu 
Supported by the Scientific and Technological Research Council of Turkey(TUBITAK)under Grant No 2219-1/2013
The single reference second order Brillouin-Wigner perturbation theory recently developed, which eliminates its size-extensivity error, has been generalized to state-specific, multi-reference (SS-MR), BWPT2 providin...
关键词:of in Molecular Application of a State Specific Multi-Reference Brillouin-Wigner Perturbation Theory FCI CCSD CISD RHF MRCI CASSCF for been MP is 
Examination of Potential Energy Curves of CFCl by Multi-reference Configuration Interaction Method
《Chinese Physics Letters》2015年第12期43-46,共4页孙二平 刘启鑫 任廷琦 单石敏 徐海峰 闫冰 
Supported by the National Natural Science Foundation of China under Grant No 11447148
We give a detailed examination of potential energy curves of the singlet and triplet states of CFC1 correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted m...
关键词:Examination of Potential Energy Curves of CFCl by Multi-reference Configuration Interaction Method CL LENGTH CFC 
Globally accurate ab initio based potential energy surface of H_2O^+(X^4A'')
《Chinese Physics B》2015年第6期259-266,共8页宋玉志 张媛 张路路 高守宝 孟庆田 
Project supported by the National Natural Science Foundation of China(Grant Nos.11304185 and 11074151);China Postdoctoral Science Foundation(Grant No.2014M561957);the Postdoctoral Innovation Project of Shandong Province,China(Grant No.201402013);the Shandong Provincial Natural Science Foundation,China(Grant No.ZR2014AM022)
A globally accurate potential energy surface is reported for the electronic ground-state H2O+. The ab initio energies utilized to map the potential energy surface are calculated at the multireference configuration in...
关键词:H2O+ multi-reference configuration interaction method potential energy surface vibrational fre-quencies spectroscopic constants 
Accurate calculation of the potential energy curve and spectroscopic parameters of X^2Σ^+ state of ^(12)Mg^1H
《Chinese Physics B》2015年第4期170-174,共5页伍冬兰 谭彬 谢安东 闫冰 丁大军 
Project supported by the National Natural Science Foundation of China(Grand Nos.11147158,91221301,and 11264020)
High level calculations on the ground state of 12Mg1H molecule have been performed using multi-reference configuration interaction (MRCI) method with the Davidson modification. The core-valence correlation and scala...
关键词:multi-reference configuration interaction potential energy curve analytical potential energy function spectroscopic parameters 
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