{"id":6379,"date":"2026-10-19T09:48:50","date_gmt":"2026-10-19T09:48:50","guid":{"rendered":"https:\/\/phd.hi.is\/doktorsvorn\/doktorsvorn-i-efnafraedi-yorick-l-a-schmerwitz\/"},"modified":"2026-10-19T09:48:50","modified_gmt":"2026-10-19T09:48:50","slug":"doktorsvorn-i-efnafraedi-yorick-l-a-schmerwitz","status":"publish","type":"phd_defence","link":"https:\/\/phd.hi.is\/en\/doktorsvorn\/doktorsvorn-i-efnafraedi-yorick-l-a-schmerwitz\/","title":{"rendered":"Doktorsv\u00f6rn \u00ed efnafr\u00e6\u00f0i – Yorick L. A. Schmerwitz"},"content":{"rendered":"
\n
\n

Doktorsefni:<\/strong>
Yorick Leonard Adrian Schmerwitz<\/p>\n

Heiti ritger\u00f0ar:
<\/strong>\u00d6rvu\u00f0 rafeinda\u00e1st\u00f6nd reiknu\u00f0 me\u00f0 a\u00f0fer\u00f0um til a\u00f0 finna s\u00f6\u00f0ulpunkta<\/p>\n

Andm\u00e6lendur:
<\/strong>Dr. Neepa T. Maitra, pr\u00f3fessor vi\u00f0 E\u00f0lisfr\u00e6\u00f0ideild Rutgers University \u00ed Newark, New Jersey, Bandar\u00edkjunum, Dr. Peter Malcolm Wallace Gill, pr\u00f3fessor vi\u00f0 Raunv\u00edsindadeild \u00ed Sydney H\u00e1sk\u00f3la \u00c1stral\u00edu<\/p>\n

Lei\u00f0beinendur:
<\/strong>Dr. Hannes J\u00f3nsson, pr\u00f3fessor vi\u00f0 Raunv\u00edsindadeild H\u00e1sk\u00f3la \u00cdslands<\/p>\n

Einnig \u00ed doktorsnefnd:
<\/strong>Dr. Gianluca Levi, n\u00fddoktor vi\u00f0 Raunvisindastofnun H\u00e1sk\u00f3la \u00cdslands, dr. Elvar \u00d6rn J\u00f3nsson, s\u00e9rfr\u00e6\u00f0ingur vi\u00f0 Raunv\u00edsindastofnun H\u00e1sk\u00f3la \u00cdslands og a\u00f0j\u00fankt vi\u00f0 Raunv\u00edsindadeild H\u00e1sk\u00f3la \u00cdslands, dr. Philipp Hansmann, pr\u00f3fessor vi\u00f0 E\u00f0lisfr\u00e6\u00f0ideild Friedrich-Alexander H\u00e1sk\u00f3la \u00ed Erlangen-N\u00fcrnberg, \u00de\u00fdskalandi, dr. Asmus Ougaard Dohn, ranns\u00f3knaverkfr\u00e6\u00f0ingur vi\u00f0 E\u00f0lisfr\u00e6\u00f0ideild DTU \u00ed Danm\u00f6rku
<\/strong><\/p>\n

Stj\u00f3rnandi varnar:
<\/strong>Dr. Birgir Hrafnkelsson, pr\u00f3fessor og deildarforseti Raunv\u00edsindadeildar H\u00cd<\/p>\n

\u00c1grip:
<\/strong>Hnikareglureikningar me\u00f0 \u00fe\u00e9ttnifellum gefa betri l\u00fdsingu \u00e1 rafeinda\u00f6rvunum \u00feegar rafeinda\u00fe\u00e9ttnin breytist verulega heldur en s\u00fa a\u00f0fer\u00f0 sem n\u00fa er oftast notu\u00f0 og byggist \u00e1 t\u00edmah\u00e1\u00f0um \u00fe\u00e9ttnifellareikningum me\u00f0 ad\u00edabatn\u00e1lgun og l\u00ednulegri sv\u00f6run (TDDFT). L\u00f6gun orkuyfirbor\u00f0a sem n\u00e1lgast hvort anna\u00f0, svo sem vi\u00f0 sk\u00f6runarfor\u00f0un og keilusni\u00f0sm\u00f3t, er einnig betur l\u00fdst \u00fev\u00ed svigr\u00famin eru bestu\u00f0 fyrir \u00f6rvu\u00f0u \u00e1st\u00f6ndin. En, \u00f6rvu\u00f0 \u00e1st\u00f6nd eru yfirleitt s\u00f6\u00f0ulpunktar \u00e1 orkuyfirbor\u00f0inu sem s\u00fdnir hvernig orka kerfisins er h\u00e1\u00f0 frelsisgr\u00e1\u00f0um rafeindanna og \u00fev\u00ed er nau\u00f0synlegt a\u00f0 finna \u00fe\u00e6r stefnur \u00fear sem h\u00e1marka \u00fearf orkuna. N\u00fdst\u00e1rleg a\u00f0fer\u00f0 sem byggist \u00e1 beinni bestun og \u00fatv\u00edkka\u00f0ri h\u00e1ttafylgni (DO-GMF) er sett fram til a\u00f0 n\u00e1 samleitni \u00e1 n-tu gr\u00e1\u00f0u s\u00f6\u00f0ulpunkta me\u00f0 \u00fev\u00ed a\u00f0 sn\u00faa vi\u00f0 \u00feeim \u00fe\u00e1ttum stigilsins sem eru \u00ed stefnu eiginvigra l\u00e6gstu $n$ eigingilda Hessian fylkisins. \u00deessi a\u00f0fer\u00f0 hefur \u00fe\u00e1 kosti a\u00f0 engin vi\u00f0b\u00f3tarskilyr\u00f0i \u00fearf til a\u00f0 for\u00f0a reikningunum fr\u00e1 \u00fev\u00ed a\u00f0 hrapa ni\u00f0ur \u00e1 grunn\u00e1standi\u00f0 vegna \u00feess a\u00f0 s\u00f6\u00f0ulpunkti af tiltekinni gr\u00e1\u00f0u er fylgt \u00ed gegnum at\u00f3m uppra\u00f0anir \u00fear sem samhverfa ein\u00e1kve\u00f0u bylgjufallsins brotnar. \u00dear me\u00f0 getur a\u00f0fer\u00f0in l\u00fdst erfi\u00f0um hle\u00f0sluf\u00e6rslu \u00f6rvunum, sk\u00f6runarfor\u00f0un og keilusni\u00f0sm\u00f3tum \u00fear sem a\u00f0rar \u00e1standsmi\u00f0a\u00f0ar a\u00f0fer\u00f0ir eiga \u00fea\u00f0 til a\u00f0 breg\u00f0ast. Vi\u00f0b\u00f3tar \u00e1skoranir sem koma fram \u00feegar Perdew-Zunger sj\u00e1lfv\u00edxlverkunarlei\u00f0r\u00e9tting er ger\u00f0 hafa veri\u00f0 leystar me\u00f0 \u00fev\u00ed a\u00f0 \u00fatv\u00edkka beinu bestunara\u00f0fer\u00f0ina. S\u00fdnt er fram \u00e1 kosti a\u00f0fer\u00f0innar \u00ed reikningum \u00e1 e\u00feen og vetnissameindum. Ni\u00f0urst\u00f6\u00f0um \u00far reikningum \u00e1 vandas\u00f6mum hle\u00f0sluf\u00e6rslu\u00f6rvunum \u00ed l\u00edfr\u00e6num sameindum sem og neikv\u00e6tt hla\u00f0inni k\u00f6fnunarefnis-ey\u00f0uveilu \u00ed demanti er l\u00fdst.<\/p>\n

Um doktorsefni\u00f0:
<\/strong>Yorick lauk BS n\u00e1mi \u00e1 FOKUS efnafr\u00e6\u00f0ibraut vi\u00f0 Julius-Maximilian h\u00e1sk\u00f3lann \u00ed W\u00fcrzburg \u00ed \u00de\u00fdskalandi \u00e1ri\u00f0 2017 og s\u00ed\u00f0an meistaragr\u00e1\u00f0u \u00e1ri\u00f0 2020. \u00cd meistaran\u00e1minu kom hann \u00ed heims\u00f3kn til ranns\u00f3knah\u00f3ps Hannesar J\u00f3nssonar vi\u00f0 H\u00e1sk\u00f3la \u00cdslands og vann a\u00f0 \u00fer\u00f3un a\u00f0fer\u00f0ar til a\u00f0 b\u00faa til upphafsferla fyrir reikninga \u00e1 hvarfgangi og \u00fea\u00f0 enda\u00f0i me\u00f0 a\u00f0 ver\u00f0a efni meistararitger\u00f0arinnar. Hann ger\u00f0ist s\u00ed\u00f0ar PhD nemandi \u00ed sama ranns\u00f3knah\u00f3pi.<\/p>\n<\/div><\/div>","protected":false},"featured_media":5711,"template":"","meta":{"site-sidebar-layout":"default","site-content-layout":"","ast-site-content-layout":"default","site-content-style":"default","site-sidebar-style":"default","ast-global-header-display":"","ast-banner-title-visibility":"","ast-main-header-display":"","ast-hfb-above-header-display":"","ast-hfb-below-header-display":"","ast-hfb-mobile-header-display":"","site-post-title":"","ast-breadcrumbs-content":"","ast-featured-img":"","footer-sml-layout":"","ast-disable-related-posts":"","theme-transparent-header-meta":"","adv-header-id-meta":"","stick-header-meta":"","header-above-stick-meta":"","header-main-stick-meta":"","header-below-stick-meta":"","astra-migrate-meta-layouts":"default","ast-page-background-enabled":"default","ast-page-background-meta":{"desktop":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-opacity":"","overlay-gradient":""},"tablet":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-opacity":"","overlay-gradient":""},"mobile":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-opacity":"","overlay-gradient":""}},"ast-content-background-meta":{"desktop":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-opacity":"","overlay-gradient":""},"tablet":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-opacity":"","overlay-gradient":""},"mobile":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-opacity":"","overlay-gradient":""}},"_phd_date_start":"2024-09-19T14:00:00+00:00","_phd_date_end":"2024-09-19T16:00:00+00:00","_phd_location":"H\u00e1t\u00ed\u00f0arsalur","_phd_admission":"A\u00f0gangur \u00f3keypis","_phd_thesis_title":"\u00d6rvu\u00f0 rafeinda\u00e1st\u00f6nd reiknu\u00f0 me\u00f0 a\u00f0fer\u00f0um til a\u00f0 finna s\u00f6\u00f0ulpunkta","_phd_source_url":"https:\/\/gamli.hi.is\/vidburdir\/doktorsvorn_i_efnafraedi_yorick_l_a_schmerwitz","_phd_source_node_id":"435268","_phd_source_type":"vidburdir","_phd_member_id":917,"footnotes":""},"phd_school":[101,93],"phd_discipline":[102],"class_list":["post-6379","phd_defence","type-phd_defence","status-publish","has-post-thumbnail","hentry","phd_school-raunvisindadeild","phd_school-verkfraedi-og-natturuvisindasvid","phd_discipline-phd-i-efnafraedi"],"_links":{"self":[{"href":"https:\/\/phd.hi.is\/en\/wp-json\/wp\/v2\/phd_defence\/6379","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/phd.hi.is\/en\/wp-json\/wp\/v2\/phd_defence"}],"about":[{"href":"https:\/\/phd.hi.is\/en\/wp-json\/wp\/v2\/types\/phd_defence"}],"version-history":[{"count":0,"href":"https:\/\/phd.hi.is\/en\/wp-json\/wp\/v2\/phd_defence\/6379\/revisions"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/phd.hi.is\/en\/wp-json\/wp\/v2\/media\/5711"}],"wp:attachment":[{"href":"https:\/\/phd.hi.is\/en\/wp-json\/wp\/v2\/media?parent=6379"}],"wp:term":[{"taxonomy":"phd_school","embeddable":true,"href":"https:\/\/phd.hi.is\/en\/wp-json\/wp\/v2\/phd_school?post=6379"},{"taxonomy":"phd_discipline","embeddable":true,"href":"https:\/\/phd.hi.is\/en\/wp-json\/wp\/v2\/phd_discipline?post=6379"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}