266 results on '"Goedecker, Stefan"'
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2. COMPASS: Double-ended saddle point search as a constrained optimization problem.
3. Efficient variable cell shape geometry optimization
4. Accelerating Fourth-Generation Machine Learning Potentials Using Quasi-Linear Scaling Particle Mesh Charge Equilibration.
5. 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)].
6. Corrigendum to performing highly efficient minima hopping structure predictions using the Atomic Simulation Environment (ASE) [SoftwareX 25 (2024) 101632]
7. Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions.
8. Accurate Fourth-Generation Machine Learning Potentials by Electrostatic Embedding
9. Reproducibility in density functional theory calculations of solids
10. Experimental absence of the non-perovskite ground state phases of MaPbI₃ explained by a Funnel Hopping Monte Carlo study based on a neural network potential
11. Atomic Friction: Anisotropy and Asymmetry Effects
12. Direct observation of single organic molecules grafted on the surface of a silicon nanowire
13. Maximum volume simplex method for automatic selection and classification of atomic environments and environment descriptor compression.
14. Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations.
15. Funnel hopping Monte Carlo: An efficient method to overcome broken ergodicity.
16. Quantifying the atomic-level mechanics of single long physisorbed molecular chains
17. Efficient variable cell shape geometry optimization
18. Performing highly efficient Minima Hopping structure predictions using the Atomic Simulation Environment (ASE)
19. Daubechies wavelets for high performance electronic structure calculations: The BigDFT project
20. DFT METHODS: Reproducibility in density functional theory calculations of solids
21. The crystal structure of p-type transparent conductive oxide CuBO2
22. Detecting non-local effects in the electronic structure of a simple covalent system with machine learning methods
23. Prediction of a novel monoclinic carbon allotrope
24. Computationally efficient characterization of potential energy surfaces based on fingerprint distances.
25. A fingerprint based metric for measuring similarities of crystalline structures.
26. Characterization of individual molecular adsorption geometries by atomic force microscopy: Cu-TCPP on rutile TiO2 (110).
27. Stabilized quasi-Newton optimization of noisy potential energy surfaces.
28. Novel phases of lithium-aluminum binaries from first-principles structural search.
29. Linear scaling methods for the solution of schrödinger's equation
30. An efficient 3-dim FFT for plane wave electronic structure calculations on massively parallel machines composed of multiprocessor nodes
31. New strontium titanate polymorphs under high pressure.
32. Emergence of hidden phases of methylammonium lead-iodide (CH$_3$NH$_3$PbI$_3$) upon compression
33. Optimization and parallelization of a force field for silicon using OpenMP
34. An assessment of the structural resolution of various fingerprints commonly used in machine learning.
35. General-Purpose Machine Learning Potentials Capturing Nonlocal Charge Transfer.
36. A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer.
37. Minima hopping guided path search: An efficient method for finding complex chemical reaction pathways.
38. Daubechies wavelets for linear scaling density functional theory.
39. First-principles predicted low-energy structures of NaSc(BH4)4.
40. Metrics for measuring distances in configuration spaces.
41. Elemental Phosphorus: structural and superconducting phase diagram under pressure
42. Emergence of superconductivity in doped H$_2$O ice at high pressure
43. Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations.
44. An enhanced splined saddle method.
45. The effect of ionization on the global minima of small and medium sized silicon and magnesium clusters.
46. Efficient moves for global geometry optimization methods and their application to binary systems.
47. Crystal structure prediction using the minima hopping method.
48. Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures.
49. The performance of minima hopping and evolutionary algorithms for cluster structure prediction.
50. Daubechies wavelets as a basis set for density functional pseudopotential calculations.
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