17 results on '"VandeVondele, Joost"'
Search Results
2. Microcanonical RT-TDDFT simulations of realistically extended devices
3. Efficient algorithms for large-scale quantum transport calculations
4. A generalized Poisson solver for first-principles device simulations
5. Probing the structural and dynamical properties of liquid water with models including non-local electron correlation
6. Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations
7. Forces and stress in second order Møller-Plesset perturbation theory for condensed phase systems within the resolution-of-identity Gaussian and plane waves approach
8. Chasing charge localization and chemical reactivity following photoionization in liquid water
9. A comparison of accelerators for direct energy minimization in electronic structure calculations
10. Ab initio molecular dynamics using hybrid density functionals
11. Direct energy functional minimization under orthogonality constraints
12. Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
13. The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water
14. An efficient orbital transformation method for electronic structure calculations
15. A Hamiltonian electrostatic coupling scheme for hybrid Car–Parrinello molecular dynamics simulations
16. Estimating equilibrium properties from non-Hamiltonian dynamics
17. Efficient multidimensional free energy calculations for ab initio molecular dynamics using classical bias potentials
Catalog
Books, media, physical & digital resources
Discovery Service for Jio Institute Digital Library
For full access to our library's resources, please sign in.