25 citations · 30 across the 4 of their papers we have counts for
4 papers
Atoms, dimers, and nanoparticles from orbital-free density-potential functional theory
Martin-Isbjörn Trappe, William C. Witt, Sergei Manzhos
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of lar…
Non-invasive improvement of machining by reversible electrochemical doping: a proof of principle with computational modeling
Anastassia Sorkin, Yunfa Guo, Manabu Ihara +2
We propose that the machinability of hard ceramics can be improved by reversible electrochemical doping. On the example of TiO2, we show in a combined density functional theory-mol…
Grown-in beryllium diffusion in indium gallium arsenide: An ab initio, continuum theory and kinetic Monte Carlo study
Wenyuan Liu, Mahasin Alam Sk, Sergei Manzhos +3
A roadblock in utilizing InGaAs for scaled-down electronic devices is its anomalous dopant diffusion behavior; specifically, existing models are not able to explain available exper…
Highly Accurate Local Pseudopotentials of Li, Na, and Mg for Orbital Free Density Functional Theory
Fleur Legrain, Sergei Manzhos
We present a method to make highly accurate pseudopotentials for use with orbital-free density functional theory (OF-DFT) with given exchange-correlation and kinetic energy functio…