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Accelerating the discovery of high-performance nonlinear optical materials us...
Due to their abundant use in all-solid-state lasers, nonlinear optical (NLO) crystals are needed for many applications across diverse fields such as medicine and communication.... -
HP - A code for the calculation of Hubbard parameters using density-functiona...
We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V) in the framework of DFT+U and... -
Sampling the materials space for conventional superconducting compounds
We perform a large scale study of conventional superconducting materials using a machine-learning accelerated high-throughput workflow. We start by creating a comprehensive... -
Second-harmonic generation tensors from high-throughput density-functional pe...
Optical materials play a key role in enabling modern optoelectronic technologies in a wide variety of domains such as the medical or the energy sector. Among them, nonlinear...
