• 中文
    • English
  • English 
    • 中文
    • English
  • Login
View Item 
  •   DSpace Home
  • 化学化工学院
  • 化学化工-已发表论文
  • View Item
  •   DSpace Home
  • 化学化工学院
  • 化学化工-已发表论文
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

A new algorithm for variational quantum Monte Carlo method

Thumbnail
Full Text
变分量子MonteCarlo的一个新算法.pdf (149.5Kb)
Date
1998
Author
Huang, HX
Cao, ZX
曹泽星
Collections
  • 化学化工-已发表论文 [14469]
Show full item record
Abstract
A new algorithm of the variational quantum Monte Carlo(VMC) calculations , called the minimum variance(MV) method, is reported in this paper. This algorithm takes the internal structure Of a local energy as starting point, and directly reduces its fluctuation in order to make the variance decrease to the minimum. An analytical expression of the local energy is presented, The principle of variance minimization for VMC is deduced, and the steps of variance minimization are established. We then apply the new algorithm to calculate the total energies of the states (XB1)-B-3 and a(1)A(1) of CH2, pi-(XB1)-B-2 and sigma-A(2)A(1) of NH2. The singlet-triplet energy splitting(Delta ES-T) in CH2 and sigma-pi energy splitting Delta Esigma-pi in NH2 obtained with this present method are (48.542 8+/-2. 362 9) kJ/mol and (140. 885 5+/-4. 463 0) kJ/mol, respectively. It is shown that at the cost of only 10%similar to 15% increase in computation amount, one is able to reduce 72%similar to 87% of the statistical error reported in the conventional VMC runs.
Citation
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,1998,19(10):1636-1639
URI
https://dspace.xmu.edu.cn/handle/2288/13278

copyright © 2002-2016  Duraspace  Theme by @mire  厦门大学图书馆  
About | Policies
 

 

Browse

All of DSpaceCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsThis CollectionBy Issue DateAuthorsTitlesSubjects

My Account

LoginRegister

copyright © 2002-2016  Duraspace  Theme by @mire  厦门大学图书馆  
About | Policies