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- W4226139712 abstract "Path integral molecular dynamics (PIMD) is becoming a routinely applied method for incorporating the nuclear quantum effect in computer simulations. However, direct PIMD simulations at an ab initio level of theory are formidably expensive. Using the protonated 1,8-bis(dimethylamino)naphthalene molecule as an example, we show in this work that the computational expense for the intramolecular proton transfer between the two nitrogen atoms can be remarkably reduced by implementing the idea of reference-potential methods. The simulation time can be easily extended to a scale of nanoseconds while maintaining the accuracy on an ab initio level of theory for thermodynamic properties. In addition, postprocessing can be carried out in parallel on massive computer nodes. A 545-fold reduction in the total CPU time can be achieved in this way as compared to a direct PIMD simulation at the same ab initio level of theory." @default.
- W4226139712 created "2022-05-05" @default.
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- W4226139712 creator A5089551997 @default.
- W4226139712 date "2021-12-13" @default.
- W4226139712 modified "2023-10-18" @default.
- W4226139712 title "Affordable <i>Ab Initio</i> Path Integral for Thermodynamic Properties via Molecular Dynamics Simulations Using Semiempirical Reference Potential" @default.
- W4226139712 cites W1525536549 @default.
- W4226139712 cites W1576668315 @default.
- W4226139712 cites W1970349436 @default.
- W4226139712 cites W1971617876 @default.
- W4226139712 cites W1974974739 @default.
- W4226139712 cites W1976499671 @default.
- W4226139712 cites W1984135072 @default.
- W4226139712 cites W1986025575 @default.
- W4226139712 cites W1988636074 @default.
- W4226139712 cites W1993177346 @default.
- W4226139712 cites W1995958523 @default.
- W4226139712 cites W1996084074 @default.
- W4226139712 cites W2000136837 @default.
- W4226139712 cites W2000940260 @default.
- W4226139712 cites W2001834673 @default.
- W4226139712 cites W2003771127 @default.
- W4226139712 cites W2004303971 @default.
- W4226139712 cites W2020670205 @default.
- W4226139712 cites W2023271753 @default.
- W4226139712 cites W2024762727 @default.
- W4226139712 cites W2027815611 @default.
- W4226139712 cites W2028040493 @default.
- W4226139712 cites W2031597111 @default.
- W4226139712 cites W2032224966 @default.
- W4226139712 cites W2037386768 @default.
- W4226139712 cites W2047224922 @default.
- W4226139712 cites W2054742217 @default.
- W4226139712 cites W2055389385 @default.
- W4226139712 cites W2069924395 @default.
- W4226139712 cites W2079784428 @default.
- W4226139712 cites W2084628727 @default.
- W4226139712 cites W2086079681 @default.
- W4226139712 cites W2086957099 @default.
- W4226139712 cites W2092157292 @default.
- W4226139712 cites W2096921126 @default.
- W4226139712 cites W2101217381 @default.
- W4226139712 cites W2106140689 @default.
- W4226139712 cites W2106896052 @default.
- W4226139712 cites W2110872379 @default.
- W4226139712 cites W2112940941 @default.
- W4226139712 cites W2116223045 @default.
- W4226139712 cites W2117875087 @default.
- W4226139712 cites W2125504256 @default.
- W4226139712 cites W2129213941 @default.
- W4226139712 cites W2139378879 @default.
- W4226139712 cites W2141838908 @default.
- W4226139712 cites W2146575889 @default.
- W4226139712 cites W2147993766 @default.
- W4226139712 cites W2149655632 @default.
- W4226139712 cites W2152220941 @default.
- W4226139712 cites W2153383876 @default.
- W4226139712 cites W2169033132 @default.
- W4226139712 cites W2199626230 @default.
- W4226139712 cites W2290500375 @default.
- W4226139712 cites W2296270749 @default.
- W4226139712 cites W2312878509 @default.
- W4226139712 cites W2314762912 @default.
- W4226139712 cites W2338036129 @default.
- W4226139712 cites W2436052146 @default.
- W4226139712 cites W2463863946 @default.
- W4226139712 cites W2507479832 @default.
- W4226139712 cites W2562368273 @default.
- W4226139712 cites W2593105084 @default.
- W4226139712 cites W2612278288 @default.
- W4226139712 cites W2761947594 @default.
- W4226139712 cites W2788317900 @default.
- W4226139712 cites W2789857314 @default.
- W4226139712 cites W2807109642 @default.
- W4226139712 cites W2896297247 @default.
- W4226139712 cites W2896970029 @default.
- W4226139712 cites W2911891942 @default.
- W4226139712 cites W2927609376 @default.
- W4226139712 cites W2947805099 @default.
- W4226139712 cites W2967116626 @default.
- W4226139712 cites W2968312329 @default.
- W4226139712 cites W2972646529 @default.
- W4226139712 cites W2999182918 @default.
- W4226139712 cites W3024808668 @default.
- W4226139712 cites W3088895708 @default.
- W4226139712 cites W3094385606 @default.
- W4226139712 cites W3100662860 @default.
- W4226139712 cites W3101855332 @default.
- W4226139712 cites W3104068609 @default.