Home

Citation: Huang Hong-Xin, Zhong Zi-Yi, Cao Ze-Xing. Variational Monte Carlo Treatment of Molecules[J]. Acta Physico-Chimica Sinica, ;1997, 13(08): 706-711. doi: 10.3866/PKU.WHXB19970806 shu

Variational Monte Carlo Treatment of Molecules

1.
Department of Chemistry,Hunan Normal University,Changsha 410081

Received Date: 23 December 1996
Available Online: 15 August 1997

A novel al rithm is outlined for the variational quantum Monte Carlo treatment of molecules. The quantum Monte Carlo method is combined organically with the conventional Hartree-Fock method in the al rithm. An analytical expression of the local energy is presented. A new form of trial wavefunction and a new generator of random numbers is also used. This new al rithm is used to compute the energies of the ground states for molecules H2, LiH, Li2, H2O,F2 and the states X3B1 and a1A1 of CH2, and calculated results show that this novel al rithm is much superior to the usual VMC in both accuracy and statistical error.
- Quantum Monte Carlo method,
- Correltion function,
- Local energy;Randomnumber
1. [1]
  Kangren Kong , Zaiqiang Ma , Yu Yin , Zhaoming Liu , Ruikang Tang . Nuclear magnetic resonance-guided Monte Carlo/molecular dynamics structure inference for amorphous solids. Chinese Journal of Structural Chemistry, 2026, 45(3): 100773-100773. doi: 10.1016/j.cjsc.2025.100773
2. [2]
  Juanli Liu , Wenbo Zhang , Li Li , Xingping Luo , Siqimeige Ha , Zhenhua Li . Exploration and practice of digital intelligence-empowered teaching models for professional experimental courses. University Chemistry, 2026, 41(7): 60-66. doi: 10.12461/PKU.DXHX202505042
3. [3]
  Chunhua Wang , Wenzhi Wang , Xianggang Li . Discussion on calculation methods for the number-average degree of polymerization in polycondensation reactions within polymer chemistry. University Chemistry, 2026, 41(7): 385-393. doi: 10.12461/PKU.DXHX202506101
4. [4]
  Qingyu Yang , Yuanhai Yu , Yanliu Wu , Ting Yang , Le Zhong , Wenhong Ruan , Jie Li . Digital Intelligence-Empowered Exploration of Copolymerized Polyacrylonitrile Synthesis and Application Experiments for Carbon Fiber Precursors. University Chemistry, 2026, 41(1): 41-56. doi: 10.12461/PKU.DXHX202506010
5. [5]
  Na Li , Limin Shao . Deduction of the General Formula of the Inverse Function of the Titration Curve. University Chemistry, 2025, 40(3): 390-401. doi: 10.12461/PKU.DXHX202409134
6. [6]
  Zihao Xu , Jia Yao , Xiaogang Peng . Statistical thermodynamics of heat capacity of liquid and gas. University Chemistry, 2026, 41(6): 92-99. doi: 10.12461/PKU.DXHX202511181
7. [7]
  Longxiang LUO , Xiaoguo CAO , Yannan QIAN . Interface engineering with NH₄PF₆ for CsPbI₂Br quantum dots for enhancing the performance of carbon-based all-inorganic perovskite solar cells. Chinese Journal of Inorganic Chemistry, 2026, 42(2): 227-236. doi: 10.11862/CJIC.20250279
8. [8]
  Cuijuan Xuan , Jie Wang , Li Yin , Xiuling Xu , Fengyu Du , Lubin Xu , Liangyu Gong . Construction and practice of a “dual-perspective three-dimensional” experimental teaching model enabled by AI-quantum chemistry synergy in the context of new agricultural science. University Chemistry, 2026, 41(7): 67-75. doi: 10.12461/PKU.DXHX202506031
9. [9]
  Ruilin Han , Xiaoqi Yan . Comparison of Multiple Function Methods for Fitting Surface Tension and Concentration Curves. University Chemistry, 2024, 39(7): 381-385. doi: 10.3866/PKU.DXHX202311023
10. [10]
  Xiangming Feng , Jinyun Zheng , Ruoyu Cao , Dan Li , Xinxin Guan , Zhaohui Li , Weihua Chen , Jianmin Zhang . Visualization of throttling expansion and thermodynamic functions for Van der Waals gases. University Chemistry, 2026, 41(7): 401-405. doi: 10.12461/PKU.DXHX202506002
11. [11]
  Xueli Mu , Lingli Han , Tao Liu . Quantum Chemical Calculation Study on the E2 Elimination Reaction of Halohydrocarbon: Designing a Computational Chemistry Experiment. University Chemistry, 2025, 40(3): 68-75. doi: 10.12461/PKU.DXHX202404057
12. [12]
  Lei Shu , Zhengqing Hao , Kai Yan , Hong Wang , Lihua Zhu , Fang Chen , Nan Wang . Development of a Double-Carbon Related Experiment: Preparation, Characterization and Carbon-Capture Ability of Eggshell-Derived CaO. University Chemistry, 2024, 39(4): 149-156. doi: 10.3866/PKU.DXHX202310134
13. [13]
  Yiying Yang , Rongxiu Zhu , Yuchen Ma , Dongju Zhang . MATLAB-based Visualization of Hydrogen-Like Orbitals and Analysis of Relavant Teaching Problems. University Chemistry, 2025, 40(9): 375-382. doi: 10.12461/PKU.DXHX202411015
14. [14]
  Fengmei Wang , Xin Zhang , Hong Yan , Xiangyu Xu , Guirong Wang . Inverted 'Π' Graphic Memory Method for Thermodynamic Basic Equations and the Application in Teaching Practice. University Chemistry, 2025, 40(11): 369-375. doi: 10.12461/PKU.DXHX202412087
15. [15]
  Xintian Xie , Sicong Ma , Yefei Li , Cheng Shang , Zhipan Liu . Application of Machine Learning Potential-based Theoretical Simulations in Undergraduate Teaching Laboratory Course Design. University Chemistry, 2025, 40(3): 140-147. doi: 10.12461/PKU.DXHX202405164
16. [16]
  Wenwei Zhang , Yanping Ren , Weihong Li , Xiaohang Qiu , Mei Shi , Yuwen Liu , Zhilin Wang . Suggestions on Teaching Contents and Requirements of Inorganic Chemistry Experiment for Chemistry Majors in Higher Education. University Chemistry, 2025, 40(5): 23-31. doi: 10.12461/PKU.DXHX202405120
17. [17]
  Jiantuo Chen , Fanpeng Shang , Mingxin Zheng . Analysis and Expansion of Metal-Metal Multiple Bond Related Questions in the 38th Chemistry Olympiad (Preliminary). University Chemistry, 2026, 41(2): 435-438. doi: 10.12461/PKU.DXHX202502043
18. [18]
  Yi Yang , Shuyong Zhang , Gongke Li , Yuzhi Wang , Qiue Cao , Yijun Li , Na Li , Bin Hu , Yan Su . Suggestions on Teaching Contents and Requirements of Analytical Chemistry Laboratory for Chemistry Majors of Higher Chemistry Education. University Chemistry, 2026, 41(3): 23-30. doi: 10.12461/PKU.DXHX202603011
19. [19]
  Shuyong Zhang , Yanzhao Yang , Dongcai Guo , Aidong Zhou , Shaofei Wang , Zhen Huang , Huijuan Ying , Yalan Zhong , Fang Zhao , Yanlong Chang , Xiaohua Wang . Suggestions on Teaching Contents and Requirements of Principle of Chemical Engineering Laboratory for Chemistry Majors of Higher Chemistry Education. University Chemistry, 2026, 41(3): 31-39. doi: 10.12461/PKU.DXHX202602078
20. [20]
  Ruming Yuan , Pingping Wu , Laiying Zhang , Xiaoming Xu , Gang Fu . Patriotic Devotion, Upholding Integrity and Innovation, Wholeheartedly Nurturing the New: The Ideological and Political Design of the Experiment on Determining the Thermodynamic Functions of Chemical Reactions by Electromotive Force Method. University Chemistry, 2024, 39(4): 125-132. doi: 10.3866/PKU.DXHX202311057

Get Citation

PDF

XML

Metrics

PDF Downloads(2057)
Abstract views(3352)
HTML views(77)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Address：Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888

DownLoad: Full-Size Img PowerPoint

Return