2019/10/22 by Konstantin P. Katin, К. С. Гришаков, Katin, Konstantin P. +7
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Acceleration #Advanced Chemical Physics Studies #Algorithm #Atomic and Molecular Clusters (physics.atm-clus) #Biological system #Chemical Physics (physics.chem-ph) #Chemistry #Computational chemistry #Computational science #Computer science #Electronic structure #Energy (signal processing) #FOS: Physical sciences #Graphene research and applications #Interatomic potential #Materials Science (cond-mat.mtrl-sci) #Molecular Junctions and Nanostructures #Molecular dynamics #Physics #Scale (ratio) #Software #Statistical physics #Thermal #Thermodynamics #Tight binding #cond-mat.mtrl-sci #physics.atm-clus #physics.chem-ph
paper · pdf · doi:10.48550/arxiv.1910.09990
12 pages, 3 figures
arxiv created 2019/10/22 · openalex publication_date 2019/10/22 · arxiv updated 2019/10/23 · openalex created_date 2022/07/28 · openalex updated_date 2026/07/28
We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale simulations (more than 1 s), unavailable for conventional molecular dynamics. No preliminary information about the system potential landscape is needed for the use of this technique. The optimal interatomic potential modification is automatically derived from the previous simulation steps. The average time between adjusted potential energy fluctuations provides an accurate evaluation of physical time during the hyperdynamics simulation. The main application of the presented hyperdynamics method is the study of thermal-induced defects arising in the middle-sized or relatively large atomic systems at low temperatures. To validate the presented method, we apply it to the C60 cage and its derivative C60NH2. Hyperdynamics leads to the same results as a conventional molecular dynamics, but the former possesses much higher performance and accuracy due to the wider temperature region. The coefficient of acceleration achieves 107 and more.