A universal preconditioner for simulating condensed phase materials

A universal preconditioner for simulating condensed phase materials.

We introduce a universal sparse preconditioner that accelerates geometry optimisation and saddle point search tasks that are common in the atomic scale simulation of materials. Our preconditioner is based on the neighbourhood structure and we demonstrate the gain in computational efficiency in a wide range of materials that include metals, insulators, and molecular solids. The simple structure ...

Modeling the Reactions of Energetic Materials in the Condensed Phase

Disclaimer This document was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor the University of California nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or proce...

Importance of Polarization in Simulations of Condensed Phase Energetic Materials

An embedded cluster model is used to estimate the molecular dipole moment of crystalline dimethylnitramine (DMNA). The electrostatic potential due to the crystal is included in the calculation via the SCREEP (surface charge representation of the electrostatic embedding potential) approach. The resulting dipole moment for DMNA in the crystalline environment is 6.69 D. This number is more than 40...

Condensed Matter / Materials Seminar

Fabrication of biocompatible and non-toxic magnetically-directed nanocarriers for targeted delivery is very crucial for nanomedicine application, especially for tumor therapy. In this talk, the successful synthesis of ibuprofen loaded magnetic hollow silica porous nanospheres (Ib-MHSPNs) and solid lipid nanoparticles (Ib-MSLNs) will be presented. The MHSPNs and MSLNs were investigated by transm...

Mani and shapur a universal faith for e universal kingdom