Obituary for Walter Kohn (1923–2016)

Walter Kohn (Figure 1) is one of the most cited scientists of our time, who died on 19 April 2016 in Santa Barbara, CA, USA. [...

Special Issue "50th Anniversary of the Kohn-Sham Theory-Advances in Density Functional Theory"

The properties of many materials at the atomic scale depend on the electronic structure, which requires a quantum mechanical treatment. The most widely used approach to make such a treatment feasible is density functional theory (DFT), the advances in which were presented and discussed during the DFT conference in Debrecen. Some of these issues are presented in this Special Issue

Exit : 2016 Fuxit

EXIT : 2016 : FUXIT presents a typographic response to the many deaths, exits and losses experienced during the year of 2016. It exclusively uses a typeface design based on vernacular lettering found immediately after the result of the EU referendum, and draws together the phenomenon of celebrity deaths, statistics from the war in Syria and the mourning associated with political change

Octofoil Newsletter Index for Issues January 1947-December 2020

This index records the Ninth Division stories, and the names and pictures of the 39th Infantry Regiment found in The Octofoil, the official newsletter of the Ninth Division Association. Note: this index covers only the 39th Infantry Regiment. Indexing of the 47th and 60th Infantry Regiments are forthcoming

Developing Exchange-Correlation and Kinetic Energy Functional Approximations for Density Functional Theory

A nearly endless amount of technology relies on the understanding of the properties of matter and materials. Because the properties emerge from the motion of the electrons within matter, deepest and most accurate understanding can only be achieved by measuring or simulating the electronic structure. This thesis considers the computational simulation aspect, and currently the most popular way of conducting these simulations on a computer is density functional theory (DFT). The accuracy of the DFT calculations mostly depends on a small, but very important, component of the total energy — the exchange-correlation (XC) energy. The exact form of the XC energy term is not known and therefore always has to be approximated. When calculating very big systems also the kinetic energy term has to approximated in an orbital-free manner, because computing the electronic orbitals is too expensive for the big systems. Firstly, a new gradient-level XC approximation calledQNAis presented, and it is designed for the calculation of metallic bulk alloys. QNA exploits the subsystem functional scheme to address the issue of inconsistent performance that current gradient-level approximations have with many alloys. QNA is shown to produce more accurate binary alloy formation energies, and the good accuracy of formation energies is very important in alloy theory. Secondly, a new method of computing the kinetic energy without orbitals is presented and tested in practice. This method allows one, in principle, to perform orbital-free calculations for spherically symmetric systems at the high accuracy level of orbital DFT. A succesful orbital-free solution for the electronic structure of the Be atom is presented. One of the ultimate goals in DFT research is to combine the high accuracy of orbital DFT with the excellent computational speed of orbital-free DFT, and the proofof-concept solution for the Be atom is a step in this direction.Tiheysfunktionaaliteoriaa varten kehitetyt vaihtokorrelaatio- ja liike-energia –approksimaatiot Lähes lukematon määrä teknologiaa nojautuu aineen ja materiaalien ominaisuuksien ymmärtämiseen. Koska nämä ominaisuudet kumpuavat aineen koossapitävästä elektronirakenteesta, syvällisin ja kaikista tarkin ymmärrys voidaan saavuttaa ainoastaan mittaamalla tai simuloimalla kyseistä elektronirakennetta. Tämä väitöskirja käsittelee jälkimmäistä vaihtoehtoa, eli elektronirakenteen mallintamista tietokoneella tehtävien laskujen avulla. Nykyään suosituin tällaisista laskentamenetelmistä on tiheysfunktionaalimenetelmä. Tiheysfunktionaaliteoriaan pohjautuvien laskujen tarkkuus riippuu pääasiassa yhdestä pienestä, mutta erittäin tärkeästä kokonaisenergian komponentista—vaihto-korrelaatioenergiasta. Vaihto-korrelaatioenergian tarkkaa matemaattista muotoa ei tunneta, joten sille on aina käytettävä jotakin approksimaatiota. Kun halutaan mallintaa erittäin kookkaita systeemejä, myös liike-energia on approksimoitava orbitaalivapaalla tavalla, sillä orbitaalien laskeminen kookkaille systeemeille on liian aikaavievää. Ensimmäiseksi tässä tutkielmassa esitetään uusi gradientti-tason vaihto- korrelaatioapproksimaatio QNA, joka on suunniteltu metalliseosten laskemiseen.QNA hyödyntää alisysteemifunktionaaleja (subsystem functional scheme) parantamaan laskujen tarkkuutta metalliseoksille verrattuna nykyisiin gradienttitason funktionaaleihin. Nykyiset gradienttitason funktionaalit eivät useinkaan pysty mallintamaan kaikkia seoksen komponentteja (puhtaat alkuaineet) tarkasti, minkä tässä väitöskirjassa osoitetaan johtavan epätarkkoihin tuloksiin itse seokselle. QNA-approksimaatiossa kukin seoksen komponentti mallinnetaan erillisen alisysteemifunktionaalin avulla, jolloin kukin komponentti ja itse seos voidaan laskea tarkasti. Käytännön laskuilla osoitetaan, että QNA tuottaa erittäin tarkkoja muodostumisenergioita kaksikomponenttisille metalliseoksille, mikä on erittäin tärkeä seikka metalliseosten teoriassa

Nekrolog jako gatunek tekstu : analiza wydania internetowego The New York Times

The thesis presents an analysis of the death notice as a genre, which has been conducted by applying the research models of genre analysis designed by John Swales and Vijay K. Bhatia, and taxonomy of Polish death notices by Jacek Kolbuszewski. This in-depth structural analysis is based on a large corpus of texts (1843 texts consisting of 210,021 words), containing all death notices published in the online edition of The New York Times in a threemonth period (October 1st, 2012 – December 31st, 2012), and downloaded from Legacy.com (the leading global provider of online obituaries and death notices). The analysis involves identifying subgenres of the death notice and their communicative purposes, applying the Move and Steps analytical model to investigate the macrostructure of each subgenre of the death notice and its variants, and carrying out a register analysis, based on lexical and syntactic study with the aim of discovering patterns and lexemes characteristic of each move and/or step. Contrary to the well-researched staff-edited obituary, the genre of American death notice, written by non-professional authors (e.g. relatives, friends, employers or colleagues of the deceased) has not been thoroughly investigated; therefore, it is believed that the thesis will not only make a valuable contribution to the understanding of the genre in question, but it can be used as a reference manual helping prospective writers create a death notice in accordance with the American traditions and rules of the genre. The thesis consists of a theoretical part (Chapters One to Four) and a research part (Chapters Five to Eight). Chapter One revolves around the concepts of discourse, text and genre, and presents an overview of their theories. Chapter Two investigates the American discourse of death; it concentrates on the issue of death as a language taboo and various ways of coping with it, and provides a historical overview of numerous genres commemorating the dead. Chapter Three focuses on the both genres in question; it outlines their origin and evolution in the early British press, and summarizes contemporary research into them. Chapter Four introduces the research part as it discusses the corpus and principles of its division into subcorpora, the research model and applied methodology, and presents the discourse community and communicative purposes. Each of the four chapters constituting the research part deals with the Move and Step analysis of one of four subgenres of the death notice: informative (Chapter Five), farewell (Chapter Six), condolence (Chapter Seven), and anniversary (Chapter Eight); their lexico-structural analysis is illustrated with numerous excerpts from the respective sub-corpora. The Conclusion summarizes the research, and provides implications for future projects. The research has shown that the death notice is a highly conventionalized genre, deeply rooted in American culture and funeral tradition. While presenting biographies of the deceased (always in a positive way, according to the classical rule de mortuis nihil nisi bene), the American death notice emphasizes those specific periods and aspects of their lives (education, professional, political or military career, private life), accomplishments and traits that are valued and respected, and should be imitated by other members of the community. A notice usually contains a lengthy hierarchical list of relatives, both the predeceased and survivors. Each subgenre can be characterized by a specific set of communicative purposes, which are accomplished by a sequence of moves and steps. The commonest subgenre, the informative notice, continues the oldest traditions of the genre by informing the community about a person’s death (optionally its circumstances) and the date and place of the funeral and other services. The style and content of the farewell notice and the condolence notice depend on authorship: highly conventionalized formal institutional notices contrast with more original and intimate private ones. Their authors, whether representatives of an institution or relatives, friends, colleagues, etc., express their loss and grief, praise lives and deeds of the deceased, emphasize their importance for the authors or institution, and, in the case of the condolence notice, they offer their sympathy. The anniversary notice, the rarest subgenre, commemorates the anniversary of decedent’s birth or death, and frequently reminds the community about never-ending love and remembrance of its authors. A significant number of farewell and anniversary notices are addressed to the deceased themselves, the ‘virtual readers,’ which affects their structure and style. The register analysis displays a high level of intertextuality: non-professional obituarists tend to use conventional and stereotypical lexicon, phrases and structures, or even templates (they may copy or imitate other texts and study models provided in obituary manuals). There is no substantial evidence that the Internet has affected the genre: only few texts include hyperlinks that direct to the memorial sites at Legacy.com, where particular groups of the dead are commemorated (e.g. war veterans, university graduates, breast cancer victims)