FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W140041450> ?p ?o ?g. }

• W140041450 abstract "Density functional theory (DFT) is the work–horse of modern materials modeling techniques, but scatteredevidence indicates it often fails for important surface properties. This thesis investigates how DFTestimates of the surface energy (σ) and molecular adsorption energies of ionic systems are affected bythe choice of exchange–correlation (xc) functional. Accurate diffusion Monte–Carlo (DMC) and quantumchemistry (QC) calculations are presented for these quantities showing marked improvement overDFT and agreement of much better than chemical accuracy.DFT estimates of σ are presented for the (001) surfaces of LiH, LiF, NaF and MgO. Five xc functionals,LDA, PBE, RPBE, Wu–Cohen and PW91 are used. A clear xc functional bias is demonstratedwith σLDA > σWC > σPBE > σPW91 > σRPBE.To improve the picture detailed pseudopotential DMC calculations are presented for LiH and LiF.The lattice parameters and cohesive energies agree with experiment to better than 0.2 % and 30 meVrespectively. For LiH novel all–electron DMC calculations are also presented showing significant improvementover pseudopotential DMC.Accurate all–electron Hartree–Fock calculations of σ for LiH(001) and LiF(001) are presentedalong with calculations of the LiF bulk using specially adapted Gaussian basis–sets. Combined withexisting QC correlation estimates the bulk and surface properties of LiH and LiF show excellent agreementto both experiment and DMC and allow a longstanding disagreement between two experimentalestimates for σLiF to be resolved.Finally the adsorption energy curve for water on LiH(001) is obtained by both DMC and incrementalQC techniques leading to agreement of better than 10 meV. DFT and dispersion corrected DFTestimates are also presented highlighting the large xc functional dependence.Thus we demonstrate that is possible and necessary to obtain agreement between higher levels oftheory and produce benchmark values beyond DFT." @default.
• W140041450 created "2016-06-24" @default.
• W140041450 creator A5087402305 @default.
• W140041450 date "2011-06-28" @default.
• W140041450 modified "2023-09-23" @default.
• W140041450 title "Ab initio surface energetics: beyond chemical accuracy" @default.
• W140041450 cites W1482382321 @default.
• W140041450 cites W1522608183 @default.
• W140041450 cites W1544171083 @default.
• W140041450 cites W1558208681 @default.
• W140041450 cites W1589757706 @default.
• W140041450 cites W1597810295 @default.
• W140041450 cites W1643636345 @default.
• W140041450 cites W1645422644 @default.
• W140041450 cites W1646770854 @default.
• W140041450 cites W1762844997 @default.
• W140041450 cites W1778893457 @default.
• W140041450 cites W1882455736 @default.
• W140041450 cites W1948233454 @default.
• W140041450 cites W1964616255 @default.
• W140041450 cites W1965288006 @default.
• W140041450 cites W1966487604 @default.
• W140041450 cites W1967067324 @default.
• W140041450 cites W1968260576 @default.
• W140041450 cites W1970127494 @default.
• W140041450 cites W1970173754 @default.
• W140041450 cites W1970687845 @default.
• W140041450 cites W1971166629 @default.
• W140041450 cites W1973590575 @default.
• W140041450 cites W1973657559 @default.
• W140041450 cites W1973702309 @default.
• W140041450 cites W1975123852 @default.
• W140041450 cites W1976008838 @default.
• W140041450 cites W1977049587 @default.
• W140041450 cites W1977335201 @default.
• W140041450 cites W1978607925 @default.
• W140041450 cites W1979206729 @default.
• W140041450 cites W1979544533 @default.
• W140041450 cites W1979603651 @default.
• W140041450 cites W1982059255 @default.
• W140041450 cites W1985191715 @default.
• W140041450 cites W1986471194 @default.
• W140041450 cites W1988926951 @default.
• W140041450 cites W1989980853 @default.
• W140041450 cites W1991015004 @default.
• W140041450 cites W1991149034 @default.
• W140041450 cites W1991729505 @default.
• W140041450 cites W1992535261 @default.
• W140041450 cites W1992790753 @default.
• W140041450 cites W1993077801 @default.
• W140041450 cites W1994599264 @default.
• W140041450 cites W1995734340 @default.
• W140041450 cites W1998886471 @default.
• W140041450 cites W2004117188 @default.
• W140041450 cites W2004758193 @default.
• W140041450 cites W2005874147 @default.
• W140041450 cites W2006202593 @default.
• W140041450 cites W2007395042 @default.
• W140041450 cites W2009750676 @default.
• W140041450 cites W2010784362 @default.
• W140041450 cites W2013979082 @default.
• W140041450 cites W2015115007 @default.
• W140041450 cites W2016028438 @default.
• W140041450 cites W2017219559 @default.
• W140041450 cites W2017474131 @default.
• W140041450 cites W2017670421 @default.
• W140041450 cites W2018635563 @default.
• W140041450 cites W2020767541 @default.
• W140041450 cites W2020859999 @default.
• W140041450 cites W2022024961 @default.
• W140041450 cites W2023271753 @default.
• W140041450 cites W2023952743 @default.
• W140041450 cites W2025870545 @default.
• W140041450 cites W2026536167 @default.
• W140041450 cites W2026907619 @default.
• W140041450 cites W2029509567 @default.
• W140041450 cites W2030976617 @default.
• W140041450 cites W2032232779 @default.
• W140041450 cites W2033606368 @default.
• W140041450 cites W2033800688 @default.
• W140041450 cites W2035123204 @default.
• W140041450 cites W2035951662 @default.
• W140041450 cites W2036113194 @default.
• W140041450 cites W2036221118 @default.
• W140041450 cites W2037210960 @default.
• W140041450 cites W2037743203 @default.
• W140041450 cites W2040442762 @default.
• W140041450 cites W2040544101 @default.
• W140041450 cites W2040792108 @default.
• W140041450 cites W2041922969 @default.
• W140041450 cites W2043481781 @default.
• W140041450 cites W2046604198 @default.
• W140041450 cites W2046634321 @default.
• W140041450 cites W2048835561 @default.
• W140041450 cites W2053312686 @default.
• W140041450 cites W2053356586 @default.
• W140041450 cites W2054910013 @default.
• W140041450 cites W2055640329 @default.
• W140041450 cites W2055787813 @default.
• W140041450 cites W2056760934 @default.

• next