{"title":"简单分子的蒙特卡罗模拟","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":"{\"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}","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}
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.
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