48 citations · 88 across the 4 of their papers we have counts for
5 papers
Reversable phase transitions in ferroic two-dimensional Nb2O2I4 through optically excited coherent phonons
Chuanlin Liu, Dan Liu, Jie Guan +1
We investigate optically induced phase transitions in the two-dimensional (2D) ferroelectric (FE) material Nb2O2I4 using real-time time-dependent density functional theory (rt-TDDF…
A Unified Heterogeneous Implementation of Numerical Atomic Orbitals-Based Real-Time TDDFT within the ABACUS Package
Taoni Bao, Yuanbo Li, Zichao Deng +6
We present a unified heterogeneous computing framework for real-time time-dependent density functional theory (RT-TDDFT) based on numerical atomic orbitals (NAOs), implemented in t…
Topological polarons in halide perovskites
Jon Lafuente-Bartolome, Chao Lian, Feliciano Giustino
Halide perovskites emerged as a revolutionary family of high-quality semiconductors for solar energy harvesting and energy-efficient lighting. There is mounting evidence that the e…
Theory of excitonic polarons: From models to first-principles calculations
Zhenbang Dai, Chao Lian, Jon Lafuente-Bartolome +1
Excitons are neutral excitations that are composed of electrons and holes bound together by their attractive Coulomb interaction. The electron and the hole forming the exciton also…
Excitonic polarons and self-trapped excitons from first-principles exciton-phonon couplings
Zhenbang Dai, Chao Lian, Jon Lafuente-Bartolome +1
Excitons consist of electrons and holes held together by their attractive Coulomb interaction. Although excitons are neutral excitations, spatial fluctuations in their charge densi…