2 papers
cond-mat.mtrl-sci2026
A DFT and Machine Learning-Assisted Study on the Lattice Thermal Conductivity of LiCdSb for Thermoelectric Applications
R. Zosiamliana, Lalhriat Zuala, N. T. Tien +3
By using first-principles density functional theory (DFT) and the Boltzmann transport equation, we have calculated the corresponding electronic and thermoelectric properties of LiC…
cond-mat.mtrl-sci2026
Efficient molecular dynamics simulation of 2D penta-silicene materials using machine learning potentials
Le Huu Nghia, Pham Thi Bich Thao, Truong Do Anh Kha +2
Machine Learning Interatomic Potentials (MLIPs) are a modern computational method that allows achieving near-quantum mechanical accuracy (DFT) while still describing large-scale sy…