{"title":"Monte Carlo Simulation of Simple Molecules","authors":"J. Vrbik","doi":"10.3888/TMJ.13-5","DOIUrl":null,"url":null,"abstract":"We show how a Monte Carlo procedure (based on random numbers) can generate a large sample of electron locations in any simple molecule. Based on this sampling, we can accurately estimate the moleculeʼs ground-state energy and other properties of interest. We demonstrate this using the LiH molecule.","PeriodicalId":91418,"journal":{"name":"The Mathematica journal","volume":"13 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2011-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Mathematica journal","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.3888/TMJ.13-5","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 1
Abstract
We show how a Monte Carlo procedure (based on random numbers) can generate a large sample of electron locations in any simple molecule. Based on this sampling, we can accurately estimate the moleculeʼs ground-state energy and other properties of interest. We demonstrate this using the LiH molecule.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
