15 results on '"Schwegler, Eric"'
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2. Exploring the free energy surface using ab initio molecular dynamics
3. Local structural models of complex oxygen- and hydroxyl-rich GaP/InP(001) surfaces
4. First principles and classical molecular dynamics simulations of solvated benzene
5. Linear scaling computation of the Fock matrix. VIII. Periodic boundaries for exact exchange at the Γ point
6. Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II
7. A first principles simulation of rigid water
8. Towards an assessment of the accuracy of density functional theory for first principles simulations of water
9. The solvation of Na+in water: First-principles simulations
10. Linear scaling computation of the Fock matrix. IV. Multipole accelerated formation of the exchange matrix
11. A multipole acceptability criterion for electronic structure theory
12. Linear scaling computation of the Fock matrix. II. Rigorous bounds on exchange integrals and incremental Fock build
13. Linear scaling computation of the Fock matrix
14. Linear scaling computation of the Hartree–Fock exchange matrix
15. Fast assembly of the Coulomb matrix: A quantum chemical tree code
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