30 results on '"Goedecker, Stefan"'
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2. Response to “Comment on ‘Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions’” [J. Chem. Phys. 156, 034302 (2022)]
3. Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions
4. Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations
5. Maximum volume simplex method for automatic selection and classification of atomic environments and environment descriptor compression
6. Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations
7. Funnel hopping Monte Carlo: An efficient method to overcome broken ergodicity
8. Computationally efficient characterization of potential energy surfaces based on fingerprint distances
9. A fingerprint based metric for measuring similarities of crystalline structures
10. Characterization of individual molecular adsorption geometries by atomic force microscopy: Cu-TCPP on rutile TiO2 (110)
11. Stabilized quasi-Newton optimization of noisy potential energy surfaces
12. Novel phases of lithium-aluminum binaries from first-principles structural search
13. Minima hopping guided path search: An efficient method for finding complex chemical reaction pathways
14. Daubechies wavelets for linear scaling density functional theory
15. First-principles predicted low-energy structures of NaSc(BH4)4
16. Metrics for measuring distances in configuration spaces
17. Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations
18. An enhanced splined saddle method
19. The effect of ionization on the global minima of small and medium sized silicon and magnesium clusters
20. Efficient moves for global geometry optimization methods and their application to binary systems
21. Crystal structure prediction using the minima hopping method
22. Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures
23. The performance of minima hopping and evolutionary algorithms for cluster structure prediction
24. Daubechies wavelets as a basis set for density functional pseudopotential calculations
25. A particle-particle, particle-density algorithm for the calculation of electrostatic interactions of particles with slablike geometry
26. Efficient and accurate three-dimensional Poisson solver for surface problems
27. Particle-particle, particle-scaling function algorithm for electrostatic problems in free boundary conditions
28. Efficient solution of Poisson’s equation with free boundary conditions
29. Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems
30. Solution of Multiscale Partial Differential Equations Using Wavelets
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