density functional theory (DFT)
Emerging4papers using it
2024first seen
Density functional theory (DFT) is a computational quantum mechanical modeling method used to evaluate the electronic structure of many-body systems, particularly in the context of calculating atomic charges and other properties of materials and molecules.
Papers using density functional theory (DFT) (4)
- Multitask learning with semiempirical orbital charges enables sample-efficient MLIPsAssessment of First-Principles Methods in Modeling the Melting Properties of WaterKnowledge Distillation Framework for Accelerating High-Accuracy Neural Network-Based Molecular Dynamics SimulationsMultitask methods for predicting molecular properties from heterogeneous data