✦ LIBER ✦

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

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

Book ID: 118010881
Publisher: American Institute of Physics
Year: 2001
Tongue: English
Weight: 345 KB
Volume: 114
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.1372182

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. III. Comparison with Born–Oppenheimer dynamics

✍ Schlegel, H. Bernhard; Iyengar, Srinivasan S.; Li, Xiaosong; Millam, John M.; Vo 📂 Article 📅 2002 🏛 American Institute of Physics 🌐 English ⚖ 767 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

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

The Gaussian and augmented-plane-wave de

The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations

✍ Gerald Lippert; Jürg Hutter; Michele Parrinello 📂 Article 📅 1999 🏛 Springer 🌐 English ⚖ 483 KB

Ab Initio Molecular Dynamics with Excite

Ab Initio Molecular Dynamics with Excited Electrons

✍ Alavi, Ali; Kohanoff, Jorge; Parrinello, Michele; Frenkel, Daan 📂 Article 📅 1994 🏛 The American Physical Society 🌐 English ⚖ 290 KB

Molecular dynamics simulation of supercr

Molecular dynamics simulation of supercritical carbon dioxide fluid with the model potential from ab initio molecular orbital calculations

✍ Seiji Tsuzuki; Tadafumi Uchimaru; Masuhiro Mikami; Kazutoshi Tanabe; Takeshi Sak 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 214 KB

The properties of supercritical fluid carbon dioxide were predicted satisfactorily by molecular dynamics simulations using a model potential from ab initio calculations. The model potential was obtained from the interaction energies of dimers calculated at the MP2/6-311 + G(2df)-level. The pressures