Birs- 24w5171: Towards Routine Orbital-free Large-Scale Quantum-Mechanical Modelling of Materials
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Title: Meeting Exchange-Correlation Challenges in Orbital-free DFT
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Title: Orbital-Free TDDFT Unleashed
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Title: Using the Kato Cusp Condition to Improve Semi-local OF-DFT Functionals
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Title: Large-Z Methodology Applied to Kinetic Functional Development
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Title: Semilocal Kinetic Functional for Atoms and Diatoms
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Title: Renormalization Approaches for Kinetic Energy Functionals
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Title: How Hard is It to Predict the Kohn-Sham Kinetic Energy Density for a Prototype Potential Using Deep Neural Networks?
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Title: Orbital-Free Methods & Software Development for Large-Scale First-Principles Simulations
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Title: Ground and Excited State Potential Functional Theory: A Convenient Approach for and A Challenge to Orbital-Free DFT
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Title: Development and Applications of the Density-Based Theory of Chemical Reactivity
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Title: Insight into electronic organization, energies and properties (including superconductivity) from the kinetic energy density
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Title: Large-Scale Ab Initio Methods Based on Wave Propagation
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Title: Discontinuous Galerkin Hartree-Fock: Predicting Accurate Electronic Structures of Complex Metallic Systems with Milions of Atoms on Exascale Sunway Supercomputer
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Title: O(N) KS-DFT and Its Intersection with the Orbital-Free DFT
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Title: Random orbital based Green's function method: probing the density matrix of large-scale material and device
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Title: A Comprehensive Materials Database for Orbital-Free Density Functional Theory Developments
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Title: Application of Machine Learning to Conformational Analysis and Molecular Assembly
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Title: Fragment-Based Deep Learning for Simultaneous Prediction of Polarizabilities and NMR Shieldings of Macromolecules and Their Aggregates
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Title: Machine Learning Orbital-Free Density Functional Theory for Atomic Nuclei
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Title: Semi-local Kinetic Energy Density Functionals using Kolmogorov-Arnold Networks
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