Etienne Polack
- Grassmann extrapolation of density matrices for Born-Oppenheimer molecular dynamics
2021/07/28 by Etienne Polack, Étienne Polack, Geneviève Dusson +6 · 1 citation
Biochemistry, Genetics and Molecular Biology · Chemistry · Materials Science · Mathematics · Physics and Astronomy · #Advanced NMR Techniques and Applications #Algorithm #Applied mathematics #Born–Oppenheimer approximation #Bottleneck #Chemical Physics (physics.chem-ph) #Computer science #Convergence (economics) #Density functional theory #Density matrix #Extrapolation #FOS: Physical sciences #Iterative method #Krylov subspace #Machine Learning in Materials Science #Mathematical analysis #Mathematics #Molecular dynamics #Nonlinear system #Physics #Protein Structure and Dynamics #Quantum mechanics #Statistical physics #Tangent space #physics.chem-ph