First principles simulations

A First-Principles Study on Interaction between Carbon Nanotubes (10,10) and Gallates Derivatives as Vehicles for Drug Delivery

First principles calculations were carried out for investigation the novel 7-hydroxycoumarinyl gallates derivatives in gas and liquid phases using density functional theory (DFT) method. Computational chemistry simulations were carried out to compare calculated quantum chemical parameters for gallates derivatives. All calculations were performed using DMol3 code which is based on DFT. The Doubl...

Designing Opto-Electronic Nanomaterials Using First Principles Simulations

When the dimensions of a material are reduced to the nanoscale, many of its physical properties change dramatically from those of the bulk material. In semiconductor materials, such as silicon, the enhanced surface to volume ratio at the nanoscale results in an increased influence of the size, shape and surface chemistry on the relative structural stabilities of different silicon nanostructures...

First-principles simulation of photoreactions in biological systems.

First-principles simulations start to be applicable to the photochemistry and photophysics in biological systems. In this review the prerequisites for investigating such excited state phenomena in large systems are outlined. Generally, a quantum mechanical description of the electronic structure is combined with molecular dynamics simulations, which allows to describe the motion of the atoms in...

Comparison of Jupiter Interior Models Derived from First-Principles Simulations

Recently two groups used first-principles computer simulations to model Jupiter’s interior. While both studies relied on the same simulation technique, density functional molecular dynamics, the groups derived very different conclusions. In particular estimates for the size of Jupiter’s core and the metallicity of its hydrogen-helium mantle differed substantially. In this paper, we discuss the ...

Enabling Materials Discoveries with Predictive First Principles Simulations

Static, dynamic, and electronic properties of liquid gallium studied by first-principles simulation.

First-principles molecular dynamics simulations having a duration of 8 ps have been used to study the static, dynamic and electronic properties of l-Ga at the temperatures 702K and 982K. The simulations use the densityfunctional pseudopotential method and the system is maintained on the BornOppenheimer surface by conjugate gradients relaxation. The static structure factor and radial distributio...