| Self-optimizing Diffusion Quantum Monte Carlo Calculation: the Potential Energy Curve of C_2 |
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| 作者姓名： | HUANG Hong-Xin ZHONG Zi-Yi |
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| 作者单位： | HUANG Hong-Xin; ZHONG Zi-Yi(Department of Chemistry，Hunan Normal University，Changsha 410081)CAO Ze-Xing(Department of Chemistry，Xiamen University，Xiamen 361005) |
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| 摘 要： | 11NTRODUCTIONDiffusionquantumMonteCarlo(DMC)isoneofthesimplestofthevariousMonteCarlotechniquesavailabletosolvetheSchrodingerequation,forarecentre-viewofDMC(seeRef1i).Foravarietyofsmallatomsandmolecules,DMChasbeenshowntobecapableofprovidinganestimateoftheground-state(nonrelativistic)energywithanaccuracycomparabletogoodqualityClcalculations,evenwhenarelativelysimpletrialwavefunctionisemployed.However,todate,thereareseveralobstaclesinaDMCcalculation:(1)BeforetheDMCcomputation,thepar…
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Self-optimizing Diffusion Quantum Monte Carlo Calculation: the Potential Energy Curve of C2 |
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| HUANG Hong-Xin, ZHONG Zi-Yi.Self-optimizing Diffusion Quantum Monte Carlo Calculation: the Potential Energy Curve of C_2[J].Chinese Journal of Structural Chemistry,1997(4). |
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| Authors: | HUANG Hong-Xin ZHONG Zi-Yi |
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| Abstract: | In this paper we propose a novel diffusion quantum Monte Carlo algo-rithm, it is a self-optimizing and self-improving procedure. The method has been em-ployed to calculate the potential energy curve of C2. The total energies for the X 1Σg+state of C2 were calculated at seven values of the bond length: 0. 106, 0. 111, 0. 124,0. 132, 0. 143, 0. 159 and 0. 185 nm; and a smooth potential energy curve was ob-tained, because when the self-optimizing technique is used, the statistical error decreas-es tremendously. The calculation results on the potential energy curve of C2 show thatthe self-optimizing diffusion quantum Monte Carlo method proposed in the present pa-per is successful. |
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| Keywords: | quantum Monte Carlo method diffusion process potential energy curve |
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