{"title":"Python 代码,用于计算任何晶体结构的平均值(Baldereschi's)点","authors":"Vladan Stevanovic","doi":"arxiv-2405.00925","DOIUrl":null,"url":null,"abstract":"A python code (mvp.py) is presented for computing the mean-value point (MVP)\nin the Brillouin zone first introduced by Baldereschi [1]. The code allows\ncalculations of the MVP for any input crystal structure. Having MVP allows\napproximating the Brillouin zone integrals of relatively smooth, periodic\nfunctions defined in the reciprocal space by the value of the same function at\nonly one, mean-value, k-point. This approximation decreases computational cost\nat a relatively small decrease in accuracy. The MVP coordinates for the 14\nBravais lattices are evaluated and the underlying theory is discussed.","PeriodicalId":501211,"journal":{"name":"arXiv - PHYS - Other Condensed Matter","volume":"133 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2024-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"A Python code for calculating the mean-value (Baldereschi's) point for any crystal structure\",\"authors\":\"Vladan Stevanovic\",\"doi\":\"arxiv-2405.00925\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"A python code (mvp.py) is presented for computing the mean-value point (MVP)\\nin the Brillouin zone first introduced by Baldereschi [1]. The code allows\\ncalculations of the MVP for any input crystal structure. Having MVP allows\\napproximating the Brillouin zone integrals of relatively smooth, periodic\\nfunctions defined in the reciprocal space by the value of the same function at\\nonly one, mean-value, k-point. This approximation decreases computational cost\\nat a relatively small decrease in accuracy. The MVP coordinates for the 14\\nBravais lattices are evaluated and the underlying theory is discussed.\",\"PeriodicalId\":501211,\"journal\":{\"name\":\"arXiv - PHYS - Other Condensed Matter\",\"volume\":\"133 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-05-02\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"arXiv - PHYS - Other Condensed Matter\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/arxiv-2405.00925\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"arXiv - PHYS - Other Condensed Matter","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/arxiv-2405.00925","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
A Python code for calculating the mean-value (Baldereschi's) point for any crystal structure
A python code (mvp.py) is presented for computing the mean-value point (MVP)
in the Brillouin zone first introduced by Baldereschi [1]. The code allows
calculations of the MVP for any input crystal structure. Having MVP allows
approximating the Brillouin zone integrals of relatively smooth, periodic
functions defined in the reciprocal space by the value of the same function at
only one, mean-value, k-point. This approximation decreases computational cost
at a relatively small decrease in accuracy. The MVP coordinates for the 14
Bravais lattices are evaluated and the underlying theory is discussed.