135 citations · 349 across the 6 of their papers we have counts for
6 papers
First Principles Force Field for Metallic Tantalum
Alejandro Strachan, Tahir Cagin, Oguz Gulseren +3
We propose a general strategy to develop accurate Force Fields (FF) for metallic systems derived from ab initio quantum mechanical (QM) calculations; we illustrate this approach fo…
High Pressure Thermoelasticity of Body-centered Cubic Tantalum
O. Gulseren, R. E. Cohen
We have investigated the thermoelasticity of body-centered cubic (bcc) tantalum from first principles by using the linearized augmented plane wave (LAPW) and mixed--basis pseudopot…
Thermal Equation of State of Tantalum
Ronald E. Cohen, O. Gulseren
We have investigated the thermal equation of state of tantalum from first principles using the Linearized Augmented Plane Wave (LAPW) and pseudopotential methods for pressures up t…
Notes on the static dielectric response function in the density functional theory
I. I. Mazin, R. E. Cohen
We discuss several aspects of the dielectric response theory application to the density functional theory. This field has been an unceasing source of confusion during several decad…
Insulator-metal transition in solid hydrogen: Implication of electronic structure calculations for recent experiments
I. I. Mazin, Ronald E. Cohen
Electronic structure calculations for compressed molecular hydrogen are performed to provide more insight into the diversity of phenomena recently observed experimentally. We perfo…
High Pressure Effects on Thermal Properties of MgO
Iris Inbar, R. E. Cohen
Using the non-empirical Variational Induced Breathing (VIB) model, the thermal properties of periclase (MgO) under high pressures and temperatures are investigated using molecular…