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Communication: Avoiding unbound anions in density functional calculations.
Kim, Min-Cheol,Sim, Eunji,Burke, Kieron American Institute of Physics 2011 The Journal of chemical physics Vol.134 No.17
<P>Converged approximate density functional calculations usually do not bind anions due to large self-interaction error. But Hartree-Fock (HF) calculations have no such problem, producing negative HOMO energies. Thus, electron affinities can be calculated from density functional total energy differences using approximations such as PBE and B3LYP, evaluated on HF densities (for both anion and neutral). This recently proposed scheme is shown to work very well for molecules, better than the common practice of restricting the basis set except for cases such as CN, where the HF density is too inaccurate due to spin contamination.</P>
The Importance of Being Inconsistent
Wasserman, Adam,Nafziger, Jonathan,Jiang, Kaili,Kim, Min-Cheol,Sim, Eunji,Burke, Kieron Annual Reviews 2017 Annual review of physical chemistry Vol.68 No.-
<P>We review the role of self-consistency in density functional theory (DFT). Weapply a recent analysis to both Kohn-Sham and orbital-free DFT, as well as to partition DFT, which generalizes all aspects of standard DFT. In each case, the analysis distinguishes between errors in approximate functionals versus errors in the self-consistent density. This yields insights into the origins of many errors in DFT calculations, especially those often attributed to self-interaction or delocalization error. In many classes of problems, errors can be substantially reduced by using better densities. We review the history of these approaches, discuss many of their applications, and give simple pedagogical examples.</P>
Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes
Song, Suhwan,Kim, Min-Cheol,Sim, Eunji,Benali, Anouar,Heinonen, Olle,Burke, Kieron American Chemical Society 2018 Journal of chemical theory and computation Vol.14 No.5
<P>All-electron fixed-node diffusion Monte Carlo provides benchmark spin gaps for four Fe(II) octahedral complexes. Standard quantum chemical methods (semilocal DFT and CCSD(T)) fail badly for the energy difference between their high- and low-spin states. Density-corrected DFT is both significantly more accurate and reliable and yields a consistent prediction for the Fe-Porphyrin complex.</P> [FIG OMISSION]</BR>
Bridging therapies to liver transplantation for hepatocellular carcinoma: A bridge to nowhere?
Chun Han Nigel Tan,Yue Yu,Yan Rui Nicholas Tan,Boon Leng Kieron Lim,Shridhar Ganpathi Iyer,Krishnakumar Madhavan,Alfred Wei Chieh Kow 한국간담췌외과학회 2018 Annals of hepato-biliary-pancreatic surgery Vol.22 No.1
Backgrounds/Aims: Liver Transplantation (LT) is a recognized treatment for Hepatocellular Carcinoma (HCC). The role of Bridging Therapies (BT) remains controversial. Methods: From January 2001 to October 2012, 192 patients were referred to the National University Hospital, Singapore for consideration of LT for HCC. Sixty-five patients (33.8%) were found suitable for transplant and were placed on the waitlist. Analysis was performed in these patients. Results: The most common etiology of HCC was Hepatitis B (n=28, 43.1%). Thirty-six patients (55.4%) received BT. Seventeen patients (47.2%) received TACE only, while 10 patients (27.8%) received radiofrequency ablation (RFA) only. The remaining patients received a combination of transarterial chemoembolization (TACE) and RFA. Baseline tumor and patient characteristics were comparable between the two groups. The overall dropout rate was 44.4% and 31.0% in the BT and non-BT groups, respectively (p=0.269). The dropout rate due to disease progression beyond criteria was 6.9% (n=2) in the non-bridged group and 22.2% (n=8) in the bridged group (p=0.089). Thirty-nine patients (60%) underwent LT, of which all patients who underwent Living Donor LT did not receive BT (n=4, 21.1%, p=0.030). The median time to LT was 180 days (range, 20-558 days) in the non-BT group and 291 days (range, 17-844 days) in the BT group (p=0.214). There was no difference in survival or recurrence between the BT and non-BT groups (p=0.862). Conclusions: BT does not influence the dropout rate or survival after LT but it should be considered in patients who are on the waitlist for more than 6 months.