2 papers
cond-mat.mtrl-sci2025
Automatic generation of input files with optimised k-point meshes for Quantum Espresso self-consistent field single point total energy calculations
Elena Patyukova, Junwen Yin, Susmita Basak +3
Performing density functional theory (DFT) calculations requires a careful choice of computational parameters to ensure convergence and obtain meaningful results. This represents a…
cond-mat.mtrl-sci2025
Fingerprinting Organic Molecules for the Inverse Design of Two-Dimensional Hybrid Perovskites with Target Energetics
Yongxin Lyu, Yifan Zhou, Yu Zhang +8
Artificial intelligence (AI)-assisted workflows have transformed materials discovery, enabling rapid exploration of chemical spaces of functional materials. Endowed with extraordin…