Matches in SemOpenAlex for { <https://semopenalex.org/work/W2316503731> ?p ?o ?g. }
- W2316503731 abstract "We present ab initio molecular dynamics simulations of liquid and amorphous silicon dioxide. The interatomic forces in our simulations are calculated using real-space pseudopotentials, which were constructed using density-functional theory. Our simulations are carried out using Born-Oppenheimer molecular dynamics (i.e., the electronic structure problem is solved by performing fully self-consistent calculations for each time step). Using a subspace filtering iteration technique, we avoid solving the Kohn-Sham eigenvalue with ``standard'' diagonalization methods. We consider systems with up to 192 atoms (64 SiO${}_{2}$ units) in a periodic supercell for simulations over 20 ps. The liquid and amorphous ensembles are formed by thermally quenching random configurations of silicon and oxygen atoms. We compare our liquid and amorphous simulations with previously performed Car-Parrinello molecular dynamic simulations and with experiment. In particular, we examine the possible formation of two-membered rings, which were not observed in previous simulations using quantum forces. We attribute this difference to a ``biased'' initial configuration, which inhibits the formation of two-membered rings. We also compare the structural properties of our simulated amorphous systems with neutron diffraction measurements and find good agreement." @default.
- W2316503731 created "2016-06-24" @default.
- W2316503731 creator A5010863408 @default.
- W2316503731 creator A5026445892 @default.
- W2316503731 creator A5076118690 @default.
- W2316503731 date "2012-08-02" @default.
- W2316503731 modified "2023-09-30" @default.
- W2316503731 title "Simulating liquid and amorphous silicon dioxide using real-space pseudopotentials" @default.
- W2316503731 cites W1642750399 @default.
- W2316503731 cites W1966917326 @default.
- W2316503731 cites W1971291052 @default.
- W2316503731 cites W1972011630 @default.
- W2316503731 cites W1972479463 @default.
- W2316503731 cites W1977639296 @default.
- W2316503731 cites W1978039434 @default.
- W2316503731 cites W1978151499 @default.
- W2316503731 cites W1980890063 @default.
- W2316503731 cites W1986711949 @default.
- W2316503731 cites W2001176754 @default.
- W2316503731 cites W2002862848 @default.
- W2316503731 cites W2008264779 @default.
- W2316503731 cites W2009366843 @default.
- W2316503731 cites W2009799140 @default.
- W2316503731 cites W2010295455 @default.
- W2316503731 cites W2021839465 @default.
- W2316503731 cites W2025103199 @default.
- W2316503731 cites W2025665459 @default.
- W2316503731 cites W2026907619 @default.
- W2316503731 cites W2030400802 @default.
- W2316503731 cites W2030765885 @default.
- W2316503731 cites W2032174015 @default.
- W2316503731 cites W2038391999 @default.
- W2316503731 cites W2038496227 @default.
- W2316503731 cites W2040094988 @default.
- W2316503731 cites W2040782295 @default.
- W2316503731 cites W2041932608 @default.
- W2316503731 cites W2043178920 @default.
- W2316503731 cites W2045189031 @default.
- W2316503731 cites W2051217220 @default.
- W2316503731 cites W2052314117 @default.
- W2316503731 cites W2054022866 @default.
- W2316503731 cites W2058262751 @default.
- W2316503731 cites W2065696847 @default.
- W2316503731 cites W2072952680 @default.
- W2316503731 cites W2075389659 @default.
- W2316503731 cites W2088949588 @default.
- W2316503731 cites W2093874650 @default.
- W2316503731 cites W2116808829 @default.
- W2316503731 cites W2160089699 @default.
- W2316503731 cites W2160919049 @default.
- W2316503731 cites W2950963249 @default.
- W2316503731 cites W2980405702 @default.
- W2316503731 cites W3101030685 @default.
- W2316503731 doi "https://doi.org/10.1103/physrevb.86.054104" @default.
- W2316503731 hasPublicationYear "2012" @default.
- W2316503731 type Work @default.
- W2316503731 sameAs 2316503731 @default.
- W2316503731 citedByCount "15" @default.
- W2316503731 countsByYear W23165037312014 @default.
- W2316503731 countsByYear W23165037312015 @default.
- W2316503731 countsByYear W23165037312018 @default.
- W2316503731 countsByYear W23165037312020 @default.
- W2316503731 countsByYear W23165037312021 @default.
- W2316503731 countsByYear W23165037312022 @default.
- W2316503731 countsByYear W23165037312023 @default.
- W2316503731 crossrefType "journal-article" @default.
- W2316503731 hasAuthorship W2316503731A5010863408 @default.
- W2316503731 hasAuthorship W2316503731A5026445892 @default.
- W2316503731 hasAuthorship W2316503731A5076118690 @default.
- W2316503731 hasBestOaLocation W23165037311 @default.
- W2316503731 hasConcept C111919701 @default.
- W2316503731 hasConcept C121332964 @default.
- W2316503731 hasConcept C121745418 @default.
- W2316503731 hasConcept C136498428 @default.
- W2316503731 hasConcept C153294291 @default.
- W2316503731 hasConcept C185592680 @default.
- W2316503731 hasConcept C192562407 @default.
- W2316503731 hasConcept C2778572836 @default.
- W2316503731 hasConcept C2781442258 @default.
- W2316503731 hasConcept C41008148 @default.
- W2316503731 hasConcept C41999313 @default.
- W2316503731 hasConcept C56052488 @default.
- W2316503731 hasConcept C59593255 @default.
- W2316503731 hasConcept C62520636 @default.
- W2316503731 hasConcept C8010536 @default.
- W2316503731 hasConcept C80316258 @default.
- W2316503731 hasConcept C91881484 @default.
- W2316503731 hasConceptScore W2316503731C111919701 @default.
- W2316503731 hasConceptScore W2316503731C121332964 @default.
- W2316503731 hasConceptScore W2316503731C121745418 @default.
- W2316503731 hasConceptScore W2316503731C136498428 @default.
- W2316503731 hasConceptScore W2316503731C153294291 @default.
- W2316503731 hasConceptScore W2316503731C185592680 @default.
- W2316503731 hasConceptScore W2316503731C192562407 @default.
- W2316503731 hasConceptScore W2316503731C2778572836 @default.
- W2316503731 hasConceptScore W2316503731C2781442258 @default.
- W2316503731 hasConceptScore W2316503731C41008148 @default.
- W2316503731 hasConceptScore W2316503731C41999313 @default.
- W2316503731 hasConceptScore W2316503731C56052488 @default.
- W2316503731 hasConceptScore W2316503731C59593255 @default.