{"title":"凝聚态物质的自由能计算:从早期挑战到伞状取样的出现","authors":"Daniele Macuglia","doi":"10.1007/s00407-024-00327-3","DOIUrl":null,"url":null,"abstract":"<div><p>The investigation of condensed matter transformations hinges on the precision of free-energy calculations. This article charts the evolution of molecular simulations, tracing their development from the techniques of the early 1960s, through the emergence of free-energy calculations toward the end of the decade, and leading to the advent of umbrella sampling in 1977. The discussion explores the inherent challenges and limitations of early simulational endeavors, such as the struggle with accurate phase-space sampling and the need for innovative solutions like importance sampling and multistage sampling methods. Taken together, the initial hurdles and subsequent adoption of advanced techniques exemplify the leap from analytical methods to effective computational strategies that enabled more reliable simulations. Further analysis of this narrative reveals the methodological breakthroughs as well as the setbacks that transformed the theoretical and practical understanding of condensed matter phenomena. A follow-up study will examine the shifts in free-energy calculations from the late 1970s into the 1980s.</p></div>","PeriodicalId":50982,"journal":{"name":"Archive for History of Exact Sciences","volume":null,"pages":null},"PeriodicalIF":0.7000,"publicationDate":"2024-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s00407-024-00327-3.pdf","citationCount":"0","resultStr":"{\"title\":\"Free-energy calculations in condensed matter: from early challenges to the advent of umbrella sampling\",\"authors\":\"Daniele Macuglia\",\"doi\":\"10.1007/s00407-024-00327-3\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The investigation of condensed matter transformations hinges on the precision of free-energy calculations. This article charts the evolution of molecular simulations, tracing their development from the techniques of the early 1960s, through the emergence of free-energy calculations toward the end of the decade, and leading to the advent of umbrella sampling in 1977. The discussion explores the inherent challenges and limitations of early simulational endeavors, such as the struggle with accurate phase-space sampling and the need for innovative solutions like importance sampling and multistage sampling methods. Taken together, the initial hurdles and subsequent adoption of advanced techniques exemplify the leap from analytical methods to effective computational strategies that enabled more reliable simulations. Further analysis of this narrative reveals the methodological breakthroughs as well as the setbacks that transformed the theoretical and practical understanding of condensed matter phenomena. A follow-up study will examine the shifts in free-energy calculations from the late 1970s into the 1980s.</p></div>\",\"PeriodicalId\":50982,\"journal\":{\"name\":\"Archive for History of Exact Sciences\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.7000,\"publicationDate\":\"2024-06-12\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://link.springer.com/content/pdf/10.1007/s00407-024-00327-3.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Archive for History of Exact Sciences\",\"FirstCategoryId\":\"98\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s00407-024-00327-3\",\"RegionNum\":2,\"RegionCategory\":\"哲学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"HISTORY & PHILOSOPHY OF SCIENCE\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Archive for History of Exact Sciences","FirstCategoryId":"98","ListUrlMain":"https://link.springer.com/article/10.1007/s00407-024-00327-3","RegionNum":2,"RegionCategory":"哲学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"HISTORY & PHILOSOPHY OF SCIENCE","Score":null,"Total":0}
Free-energy calculations in condensed matter: from early challenges to the advent of umbrella sampling
The investigation of condensed matter transformations hinges on the precision of free-energy calculations. This article charts the evolution of molecular simulations, tracing their development from the techniques of the early 1960s, through the emergence of free-energy calculations toward the end of the decade, and leading to the advent of umbrella sampling in 1977. The discussion explores the inherent challenges and limitations of early simulational endeavors, such as the struggle with accurate phase-space sampling and the need for innovative solutions like importance sampling and multistage sampling methods. Taken together, the initial hurdles and subsequent adoption of advanced techniques exemplify the leap from analytical methods to effective computational strategies that enabled more reliable simulations. Further analysis of this narrative reveals the methodological breakthroughs as well as the setbacks that transformed the theoretical and practical understanding of condensed matter phenomena. A follow-up study will examine the shifts in free-energy calculations from the late 1970s into the 1980s.
期刊介绍:
The Archive for History of Exact Sciences casts light upon the conceptual groundwork of the sciences by analyzing the historical course of rigorous quantitative thought and the precise theory of nature in the fields of mathematics, physics, technical chemistry, computer science, astronomy, and the biological sciences, embracing as well their connections to experiment. This journal nourishes historical research meeting the standards of the mathematical sciences. Its aim is to give rapid and full publication to writings of exceptional depth, scope, and permanence.