Journal
PHYSICAL REVIEW B
Volume 88, Issue 20, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.88.205126
Keywords
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Funding
- National Science Foundation of China [21103157, 21233007, 21322305, 21303175]
- Fundamental Research Funds for Central Universities [2340000034, 2340000025]
- Chinese Academy of Sciences [XDB01020000]
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The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory (TDDFT) for isolated and periodic systems. By extending the applicability of TDDFT to systems with open boundaries, we achieve accurate atomistic simulations of real-time electronic response to local perturbations on material surfaces. Two prototypical scenarios are exemplified: the relaxation of an excess electron on a graphene surface and the electron transfer across the molecule-graphene interface. Both the transient and long-time asymptotic dynamics are validated, which accentuates the fundamental importance and usefulness of an open-system TDDFT approach. The simulations also provide insights into the characteristic features of temporal electron evolution and dissipation on surfaces of bulk materials.
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