A letter from an editor

Dear Dr. Ivaništšev,

Thank you again for your contribution to the following Special Issue, which has been published in our open access journal Computation (ISSN 2079-3197).

“50th Anniversary of the Kohn-Sham Theory—Advances in Density Functional Theory”
Guest edited by Prof. Dr. Karlheinz Schwarz and Prof. Dr. Agnes Nagy

All articles can be accessed freely online. For your convenience, we attach below a consolidated table of contents. If you think it appropriate, we invite you to share this message further with your peers.

Table of contents

Darghouth, A.A.M.H.M.; Casida, M.E.; Taouali, W.; Alimi, K.; Ljungberg, M.P.; Koval, P.; Sánchez-Portal, D.; Foerster, D. Assessment of Density-Functional Tight-Binding Ionization Potentials and Electron Affinities of Molecules of Interest for Organic Solar Cells Against First-Principles GW Calculations. Computation 2015, 3, 616-656; doi:10.3390/computation3040616. http://www.mdpi.com/2079-3197/3/4/616

Tao, S.X.; Theulings, A.M.M.G.; Prodanović, V.; Smedley, J.; van der Graaf, H. Optical Properties of Silicon-Rich Silicon Nitride (SixNyHz) from First Principles. Computation 2015, 3, 657-669; doi:10.3390/computation3040657. http://www.mdpi.com/2079-3197/3/4/657

Amovilli, C.; Floris, F.M.; Grisafi, A. Localized Polycentric Orbital Basis Set for Quantum Monte Carlo Calculations Derived from the Decomposition of Kohn-Sham Optimized Orbitals. Computation 2016, 4, 10; doi:10.3390/computation4010010. http://www.mdpi.com/2079-3197/4/1/10

Tkachuk, O.I.; Terebinskaya, M.I.; Lobanov, V.V.; Arbuznikov, A.V. Influence of the Localization of Ge Atoms within the Si(001)(4 × 2) Surface Layer on Semicore One-Electron States. Computation 2016, 4, 14; doi:10.3390/computation4010014. http://www.mdpi.com/2079-3197/4/1/14

Dharma-wardana, M.W.C. Current Issues in Finite-T Density-Functional Theory and Warm-Correlated Matter †. Computation 2016, 4, 16; doi:10.3390/computation4020016. http://www.mdpi.com/2079-3197/4/2/16

Constantin, L.A.; Fabiano, E.; Della Sala, F. Kinetic and Exchange Energy Densities near the Nucleus. Computation 2016, 4, 19; doi:10.3390/computation4020019. http://www.mdpi.com/2079-3197/4/2/19

Civalleri, B.; Dovesi, R.; Pernot, P.; Presti, D.; Savin, A. On the Use of Benchmarks for Multiple Properties. Computation 2016, 4, 20, 20; doi:10.3390/computation4020020. http://www.mdpi.com/2079-3197/4/2/20

Däne, M.; Gonis, A. On the v-Representabilty Problem in Density Functional Theory: Application to Non-Interacting Systems. Computation 2016, 4, 24; doi:10.3390/computation4030024. http://www.mdpi.com/2079-3197/4/3/24

Tsuneda, T.; Maeda, S.; Harabuchi, Y.; Singh, R.K. Orbital Energy-Based Reaction Analysis of SN2 Reactions. Computation 2016, 4, 23; doi:10.3390/computation4030023. http://www.mdpi.com/2079-3197/4/3/23

Karu, K.; Ruzanov, A.; Ers, H.; Ivaništšev, V.; Lage-Estebanez, I.; García de la Vega, J.M. Predictions of Physicochemical Properties of Ionic Liquids with DFT. Computation 2016, 4, 25; doi:10.3390/computation4030025. http://www.mdpi.com/2079-3197/4/3/25

Juarez, F.; Soldano, G.; Santos, E.; Guesmi, H.; Tielens, F.; Mineva, T. Interaction of Hydrogen with Au Modified by Pd and Rh in View of Electrochemical Applications. Computation 2016, 4, 26; doi:10.3390/computation4030026. http://www.mdpi.com/2079-3197/4/3/26

Glushkov, V.; Levy, M. Highly Excited States from a Time Independent Density Functional Method. Computation 2016, 4, 28; doi:10.3390/computation4030028. http://www.mdpi.com/2079-3197/4/3/28

Sahni, V.; Pan, X.-Y.; Yang, T. Electron Correlations in Local Effective Potential Theory. Computation 2016, 4, 30; doi:10.3390/computation4030030. http://www.mdpi.com/2079-3197/4/3/30

Schmidt, T.; Kümmel, S. The Influence of One-Electron Self-Interaction on d-Electrons. Computation 2016, 4, 33; doi:10.3390/computation4030033. http://www.mdpi.com/2079-3197/4/3/33

Acharya, S.R.; Turkowski, V.; Rahman, T.S. Towards TDDFT for Strongly Correlated Materials. Computation2016, 4, 34; doi:10.3390/computation4030034. http://www.mdpi.com/2079-3197/4/3/34

Schwarz, K.; Sham, L.J.; Mattsson, A.E.; Scheffler, M. Obituary for Walter Kohn (1923–2016). Computation2016, 4, 40; doi:10.3390/computation4040040. http://www.mdpi.com/2079-3197/4/4/40

Nagy, Á.; Schwarz, K. Special Issue “50th Anniversary of the Kohn–Sham Theory—Advances in Density Functional Theory”. Computation 2016, 4, 45; doi:10.3390/computation4040045. http://www.mdpi.com/2079-3197/4/4/45

Best regards,
Ms. Lei Chen
Assistant Editor

Computation (ISSN 2079-3197; http://www.mdpi.com/journal/computation) is a journal published by MDPI AG, Basel, Switzerland. Computation maintains rigorous peer-review and a rapid publication process. All articles are published with a CC BY 4.0 license. For more information on the CC BY license, please see: http://creativecommons.org