✦ LIBER ✦

Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born–Oppenheimer dynamics

✍ Scribed by Schlegel, H. Bernhard; Iyengar, Srinivasan S.; Li, Xiaosong; Millam, John M.; Voth, Gregory A.; Scuseria, Gustavo E.; Frisch, Michael J.

Book ID: 118059482
Publisher: American Institute of Physics
Year: 2002
Tongue: English
Weight: 767 KB
Volume: 117
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.1514582

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab initio molecular dynamics: Propagatin

Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals

✍ Schlegel, H. Bernhard; Millam, John M.; Iyengar, Srinivasan S.; Voth, Gregory A. 📂 Article 📅 2001 🏛 American Institute of Physics 🌐 English ⚖ 345 KB

Ab initio molecular dynamics: Propagatin

Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditions

✍ Iyengar, Srinivasan S.; Schlegel, H. Bernhard; Millam, John M.; A. Voth, Gregory 📂 Article 📅 2001 🏛 American Institute of Physics 🌐 English ⚖ 360 KB

Increasing the time step with mass scali

Increasing the time step with mass scaling in Born-Oppenheimer ab initio QM/MM molecular dynamics simulations

✍ Han Zheng; Shenglong Wang; Yingkai Zhang 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 290 KB 👁 2 views

## Abstract Born‐Oppenheimer __ab initio__ QM/MM molecular dynamics simulation with umbrella sampling is a state‐of‐the‐art approach to calculate free energy profiles of chemical reactions in complex systems. To further improve its computational efficiency, a mass‐scaling method with the increased

Hybrid Ab-Initio/Empirical Molecular Dyn

Hybrid Ab-Initio/Empirical Molecular Dynamics: Combining the ONIOM Scheme with the Atom-Centered Density Matrix Propagation (ADMP) Approach

✍ Rega, Nadia; Iyengar, Srinivasan S.; Voth, Gregory A.; Schlegel, H. Bernhard; Vr 📂 Article 📅 2004 🏛 American Chemical Society 🌐 English ⚖ 337 KB