Special Issue "In Memory of Walter Kohn—Advances in Density Functional Theory"

A special issue of Computation (ISSN 2079-3197). This special issue belongs to the section "Computational Chemistry".

Deadline for manuscript submissions: 28 February 2018

Special Issue Editors

Guest Editor
Prof Dr. Levente Vitos

Department of Materials Science and Engineering, Royal Institute of Technology (KTH), Brinellvägen 23, SE-10044 Stockholm, Sweden
Website | E-Mail
Interests: density functional theory (DFT); semi-local approximations; electronic structure methods; Exact Muffin-Tin Orbitals method (EMTO); mechanical properties; magnetic properties; metal surfaces; defects; steels; high entropy alloys; magnetocaloric materials
Guest Editor
Dr. Stephan Schönecker

Department of Materials Science and Engineering, Royal Institute of Technology (KTH), Brinellvägen 23, SE-10044 Stockholm, Sweden
Website | E-Mail
Interests: density functional theory (DFT); electronic structure of solids and interfaces; strain engineering; ab initio treatment of magnetism, lattice vibrations, and superconductivity; steels; high entropy alloys
Guest Editor
Prof. Dr. Karlheinz Schwarz

Theoretical Chemistry Group, Material Chemisty, TU Wien, Technical University Vienna, A-1060 Vienna, Austria
Website | E-Mail
Phone: +43 1 58801 165301
Fax: +43 1 58801 165982
Interests: density functional theory (DFT); electronic structure of solids and surfaces; chemical bonding; spectra; high performance computing; Wien2k code

Special Issue Information

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                                                           In Memoriam Walter Kohn (1923–2016)

Dear Colleagues,

This Special Issue will consist of selected excellent papers from the “17th International Conference on Density Functional Theory and Its Application” (DFT2017), which will be held in Tällberg (Dalarna), Sweden, from 21 to 25 August 2017. This international conference is dedicated to Walter Kohn in memory of his essential contributions to this field. Contributers will be invited to submit and present papers in a wide variety of areas from concepts to applications. Topics of selected papers will include various method developments and applications to molecules, solids, surfaces and biomolecules. Related submissions outside the conference are also very welcome.

This Special Issue is dedicated to demonstrating recent advances in studying the electronic structure for a variety of systems in their ground state or excited state, from regular to highly correlated systems. Papers may report on original research, discuss methodological aspects, review the current state-of-the-art, or offer perspectives on future prospects.

These papers will be subjected to peer review and are published so as to widely disseminate new research results, including developments and applications.

The authors of papers submitted to the DFT2017 conference (http://www.dft2017.conf.kth.se) will be given the opportunity to submit extended versions of their works in this Special Issue, provided they fulfil the specific journal requirements found at http://www.mdpi.com/journal/computation/instructions.

Prof. Dr. Levente Vitos
Dr. Stephan Schönecker
Prof. Dr. Karlheinz Schwarz
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Computation is an international peer-reviewed open access quarterly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 350 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • Density functional theory and the choice of functionals
  • Time-dependent DFT
  • Strongly correlated systems
  • applications of the DFT to solids, molecules and biosystems
  • Ground state, reactions and excited states

Published Papers (3 papers)

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Research

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Open AccessFeature PaperArticle A Diagonally Updated Limited-Memory Quasi-Newton Method for the Weighted Density Approximation
Computation 2017, 5(4), 42; doi:10.3390/computation5040042
Received: 31 August 2017 / Revised: 22 September 2017 / Accepted: 23 September 2017 / Published: 26 September 2017
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Abstract
We propose a limited-memory quasi-Newton method using the bad Broyden update and apply it to the nonlinear equations that must be solved to determine the effective Fermi momentum in the weighted density approximation for the exchange energy density functional. This algorithm has advantages
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We propose a limited-memory quasi-Newton method using the bad Broyden update and apply it to the nonlinear equations that must be solved to determine the effective Fermi momentum in the weighted density approximation for the exchange energy density functional. This algorithm has advantages for nonlinear systems of equations with diagonally dominant Jacobians, because it is easy to generalize the method to allow for periodic updates of the diagonal of the Jacobian. Systematic tests of the method for atoms show that one can determine the effective Fermi momentum at thousands of points in less than fifteen iterations. Full article
(This article belongs to the Special Issue In Memory of Walter Kohn—Advances in Density Functional Theory)
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Review

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Open AccessFeature PaperReview Challenges for Theory and Computation
Computation 2017, 5(4), 49; doi:10.3390/computation5040049
Received: 21 November 2017 / Revised: 30 November 2017 / Accepted: 1 December 2017 / Published: 4 December 2017
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Abstract
The routinely made assumptions for simulating solid materials are briefly summarized, since they need to be critically assessed when new aspects become important, such as excited states, finite temperature, time-dependence, etc. The significantly higher computer power combined with improved experimental data open new
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The routinely made assumptions for simulating solid materials are briefly summarized, since they need to be critically assessed when new aspects become important, such as excited states, finite temperature, time-dependence, etc. The significantly higher computer power combined with improved experimental data open new areas for interdisciplinary research, for which new ideas and concepts are needed. Full article
(This article belongs to the Special Issue In Memory of Walter Kohn—Advances in Density Functional Theory)
Open AccessReview Time-Dependent Density-Functional Theory and Excitons in Bulk and Two-Dimensional Semiconductors
Computation 2017, 5(3), 39; doi:10.3390/computation5030039
Received: 21 July 2017 / Revised: 10 August 2017 / Accepted: 15 August 2017 / Published: 25 August 2017
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Abstract
In this work, we summarize the recent progress made in constructing time-dependent density-functional theory (TDDFT) exchange-correlation (XC) kernels capable to describe excitonic effects in semiconductors and apply these kernels in two important cases: a “classic” bulk semiconductor, GaAs, with weakly-bound excitons and a
[...] Read more.
In this work, we summarize the recent progress made in constructing time-dependent density-functional theory (TDDFT) exchange-correlation (XC) kernels capable to describe excitonic effects in semiconductors and apply these kernels in two important cases: a “classic” bulk semiconductor, GaAs, with weakly-bound excitons and a novel two-dimensional material, MoS2, with very strongly-bound excitonic states. Namely, after a brief review of the standard many-body semiconductor Bloch and Bethe-Salpether equation (SBE and BSE) and a combined TDDFT+BSE approaches, we proceed with details of the proposed pure TDDFT XC kernels for excitons. We analyze the reasons for successes and failures of these kernels in describing the excitons in bulk GaAs and monolayer MoS2, and conclude with a discussion of possible alternative kernels capable of accurately describing the bound electron-hole states in both bulk and two-dimensional materials. Full article
(This article belongs to the Special Issue In Memory of Walter Kohn—Advances in Density Functional Theory)
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