{"id":18283,"date":"2022-12-22T17:31:02","date_gmt":"2022-12-22T17:31:02","guid":{"rendered":"https:\/\/iiser.ntc-us.com\/iisernew\/?p=18283"},"modified":"2023-02-03T07:45:38","modified_gmt":"2023-02-03T07:45:38","slug":"method-in-the-madness-descriptors-and-the-rational-design-of-materials-from-first-principles","status":"publish","type":"post","link":"https:\/\/iiser.ntc-us.com\/iisernew\/method-in-the-madness-descriptors-and-the-rational-design-of-materials-from-first-principles\/","title":{"rendered":"Method in the Madness: Descriptors and the Rational Design of Materials from First Principles."},"content":{"rendered":"<p><strong>Title<\/strong> : Method in the Madness: Descriptors and the Rational Design of Materials from First Principles.<br \/>\n<strong>Speaker<\/strong> : Dr Shobhana Narasimhan , Theoretical sciences unit, JNCASR, Bangalore.<br \/>\n<strong>Date<\/strong> : 07\/04\/2017, Seminar Hall, First Floor.<\/p>\n<p><strong>Abstract:\u00a0<\/strong><\/p>\n<p>The use and development of new materials are considered sufficiently important measures of human progress that labels such as &#8220;The Stone Age&#8221;, &#8220;The Bronze Age&#8221;, &#8220;The Iron Age&#8221;, etc. mark these advances. However, through much of human history, new materials have been discovered either by accident, or through a process of trial and error. There is now a worldwide effort to replace this by programs of rational design. Calculations using first principles methods such as density functional theory are a major component of such efforts, as is the identification of appropriate &#8216;descriptors&#8217; that can help narrow down the pool of candidate materials that may possess a desired property. I will attempt to present some idea of the design philosophies and approaches used, with examples from work done in my group. I will also very briefly touch upon recent efforts to combine such approaches with high throughput searches and machine learning algorithms.<\/p>\n","protected":false},"excerpt":{"rendered":"<p><strong>Date<\/strong> : 07\/04\/2017<\/p>\n","protected":false},"author":8,"featured_media":21956,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_expiration-date-status":"","_expiration-date":0,"_expiration-date-type":"","_expiration-date-categories":[],"_expiration-date-options":[]},"categories":[109],"tags":[],"acf":[],"_links":{"self":[{"href":"https:\/\/iiser.ntc-us.com\/iisernew\/wp-json\/wp\/v2\/posts\/18283"}],"collection":[{"href":"https:\/\/iiser.ntc-us.com\/iisernew\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/iiser.ntc-us.com\/iisernew\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/iiser.ntc-us.com\/iisernew\/wp-json\/wp\/v2\/users\/8"}],"replies":[{"embeddable":true,"href":"https:\/\/iiser.ntc-us.com\/iisernew\/wp-json\/wp\/v2\/comments?post=18283"}],"version-history":[{"count":4,"href":"https:\/\/iiser.ntc-us.com\/iisernew\/wp-json\/wp\/v2\/posts\/18283\/revisions"}],"predecessor-version":[{"id":23016,"href":"https:\/\/iiser.ntc-us.com\/iisernew\/wp-json\/wp\/v2\/posts\/18283\/revisions\/23016"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/iiser.ntc-us.com\/iisernew\/wp-json\/wp\/v2\/media\/21956"}],"wp:attachment":[{"href":"https:\/\/iiser.ntc-us.com\/iisernew\/wp-json\/wp\/v2\/media?parent=18283"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/iiser.ntc-us.com\/iisernew\/wp-json\/wp\/v2\/categories?post=18283"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/iiser.ntc-us.com\/iisernew\/wp-json\/wp\/v2\/tags?post=18283"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}