Matches in SemOpenAlex for { <https://semopenalex.org/work/W4386498511> ?p ?o ?g. }
- W4386498511 abstract "The Green-Kubo formalism is a formally exact method to determine lattice thermal conductivity of materials from heat-flux autocorrelation functions. However, evaluating heat flux in the context of electronic-structure-based molecular dynamics is nontrivial, hindering the formalism's wider application. Here we present an exact expression of heat flux for Slater-Koster tight binding (TB). This expression takes full advantage of the local orbitals and is straightforward to implement in various TB approaches. Using local orbitals, the present approach is computationally efficient and thus opens an alternative avenue to determine the thermal conductivity of a broad class of materials, especially for those complex systems unsuitable for more expensive ab initio simulations." @default.
- W4386498511 created "2023-09-07" @default.
- W4386498511 creator A5042334024 @default.
- W4386498511 creator A5046574543 @default.
- W4386498511 creator A5047651657 @default.
- W4386498511 creator A5055846868 @default.
- W4386498511 date "2023-09-07" @default.
- W4386498511 modified "2023-10-16" @default.
- W4386498511 title "Green-Kubo formalism for thermal conductivity with Slater-Koster tight binding" @default.
- W4386498511 cites W1668732012 @default.
- W4386498511 cites W1674528819 @default.
- W4386498511 cites W1698065375 @default.
- W4386498511 cites W1808915480 @default.
- W4386498511 cites W1972124922 @default.
- W4386498511 cites W1972481136 @default.
- W4386498511 cites W1979758019 @default.
- W4386498511 cites W1983327253 @default.
- W4386498511 cites W1986306976 @default.
- W4386498511 cites W1989701810 @default.
- W4386498511 cites W1989775318 @default.
- W4386498511 cites W1990283636 @default.
- W4386498511 cites W1991856104 @default.
- W4386498511 cites W1994176775 @default.
- W4386498511 cites W2000413114 @default.
- W4386498511 cites W2000663085 @default.
- W4386498511 cites W2007654816 @default.
- W4386498511 cites W2008307910 @default.
- W4386498511 cites W2012008704 @default.
- W4386498511 cites W2014137897 @default.
- W4386498511 cites W2018763953 @default.
- W4386498511 cites W2020368891 @default.
- W4386498511 cites W2028625904 @default.
- W4386498511 cites W2029149580 @default.
- W4386498511 cites W2029540202 @default.
- W4386498511 cites W2032689948 @default.
- W4386498511 cites W2036134495 @default.
- W4386498511 cites W2038124835 @default.
- W4386498511 cites W2045083709 @default.
- W4386498511 cites W2045887004 @default.
- W4386498511 cites W2052201268 @default.
- W4386498511 cites W2060410316 @default.
- W4386498511 cites W2062810454 @default.
- W4386498511 cites W2065124251 @default.
- W4386498511 cites W2067050957 @default.
- W4386498511 cites W2075921863 @default.
- W4386498511 cites W2075966481 @default.
- W4386498511 cites W2081588334 @default.
- W4386498511 cites W2082366506 @default.
- W4386498511 cites W2083222334 @default.
- W4386498511 cites W2086945243 @default.
- W4386498511 cites W2090975996 @default.
- W4386498511 cites W2093778976 @default.
- W4386498511 cites W2123868236 @default.
- W4386498511 cites W2132162076 @default.
- W4386498511 cites W2148596493 @default.
- W4386498511 cites W2159150514 @default.
- W4386498511 cites W2507995705 @default.
- W4386498511 cites W2518808411 @default.
- W4386498511 cites W2547447472 @default.
- W4386498511 cites W2611126853 @default.
- W4386498511 cites W2734920787 @default.
- W4386498511 cites W2755064271 @default.
- W4386498511 cites W2768804877 @default.
- W4386498511 cites W2792137452 @default.
- W4386498511 cites W2793195609 @default.
- W4386498511 cites W2803116553 @default.
- W4386498511 cites W2885190592 @default.
- W4386498511 cites W2911455236 @default.
- W4386498511 cites W2963452204 @default.
- W4386498511 cites W2964446202 @default.
- W4386498511 cites W2974960113 @default.
- W4386498511 cites W3025435809 @default.
- W4386498511 cites W3100194639 @default.
- W4386498511 cites W3102912728 @default.
- W4386498511 cites W3103719042 @default.
- W4386498511 cites W3103785545 @default.
- W4386498511 cites W3109131587 @default.
- W4386498511 cites W3127915450 @default.
- W4386498511 cites W3135349239 @default.
- W4386498511 cites W3164295949 @default.
- W4386498511 cites W3195149380 @default.
- W4386498511 cites W4288426629 @default.
- W4386498511 cites W4300209913 @default.
- W4386498511 cites W4307715017 @default.
- W4386498511 doi "https://doi.org/10.1103/physrevb.108.104307" @default.
- W4386498511 hasPublicationYear "2023" @default.
- W4386498511 type Work @default.
- W4386498511 citedByCount "0" @default.
- W4386498511 crossrefType "journal-article" @default.
- W4386498511 hasAuthorship W4386498511A5042334024 @default.
- W4386498511 hasAuthorship W4386498511A5046574543 @default.
- W4386498511 hasAuthorship W4386498511A5047651657 @default.
- W4386498511 hasAuthorship W4386498511A5055846868 @default.
- W4386498511 hasConcept C121332964 @default.
- W4386498511 hasConcept C121864883 @default.
- W4386498511 hasConcept C131540310 @default.
- W4386498511 hasConcept C142362112 @default.
- W4386498511 hasConcept C153349607 @default.
- W4386498511 hasConcept C159188206 @default.
- W4386498511 hasConcept C182063899 @default.