Linear-scaling first-principles study of a quasicrystalline molecular material

First Principles-Based Calculations of Free Energy of Binding: Application to Ligand Binding in a Self-Assembling Superstructure.

The accurate prediction of ligand binding affinities to a protein remains a desirable goal of computational biochemistry. Many available methods use molecular mechanics (MM) to describe the system, however, MM force fields cannot fully describe the complex interactions involved in binding, specifically electron transfer and polarization. First principles approaches can fully account for these i...

Linear-scaling first-principles molecular dynamics of complex biological systems with the Conquest code

Multimillion Atom Reactive Simulations of Nanostructured Energetic Materials

For large-scale atomistic simulations involving chemical reactions to study nanostructured energeticmaterials, we have designed linear-scaling molecular dynamics algorithms: 1) first-principles-based fast reactive force field molecular dynamics, and 2) embedded divide-and-conquer density functional theory on adaptive multigrids for quantum-mechanical molecular dynamics. These algorithms have ac...

Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ Atoms.

The recent progress of linear-scaling or O(N) methods in density functional theory (DFT) is remarkable. Given this, we might expect that first-principles molecular dynamics (FPMD) simulations based on DFT could treat more realistic and complex systems using the O(N) technique. However, very few examples of O(N) FPMD simulations exist to date, and information on the accuracy and reliability of t...

Effects of Far- and Near-Field Multiple Earthquakes on the RC SDOF Fragility Curves Using Different First Shock Scaling Methods

Typically, to study the effects of consecutive earthquakes, it is necessary to consider definite intensity levels of the first shock. Methods commonly used to define intensity involve scaling the first shock to a specified maximum interstorey drift. In this study the structure’s predefined elastic spectral acceleration caused by the first shock is also considered for scaling. This study aims to...