From the 1 of 18 linked papers with an AI index.
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{\it Ab initio} determination of the phase diagram of CO at high pressures and temperatures
Beatriz H. Cogollo-Olivo, Sananda Biswas, Sandro Scandolo +1
The experimental study of the CO phase diagram is hampered by strong kinetic effects leading to wide regions of metastability and to large uncertainties in the location of phas…
High pressure phases of crystalline tellurium
Carlo Marini, Daniele Chermisi, Michela Lavagnini +4
A study of high pressure solid Te was carried out at room temperature using Raman spectroscopy and Density Functional Theory (DFT) calculations. The analysis of the P-dependence of…
Melting slope of MgO from molecular dynamics and density functional theory
Paul Tangney, Sandro Scandolo
We combine density functional theory (DFT) with molecular dynamics simulations based on an accurate atomistic force field to calculate the pressure derivative of the melting temper…
Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
P. Giannozzi, S. Baroni, N. Bonini +30
Quantum ESPRESSO is an open‑source software suite for performing density‑functional theory calculations of electronic structure and materials properties using plane‑wave and pseudo…
A many-body interatomic potential for ionic systems: application to MgO
Paul Tangney, Sandro Scandolo
An analytic representation of the short-range repulsion energy in ionic systems is described that allows for the fact that ions may change their size and shape depending on their e…
How well do Car-Parrinello simulations reproduce the Born-Oppenheimer surface ? Theory and Examples
Paul Tangney, Sandro Scandolo
We derive an analytic expression for the average difference between the forces on the ions in a Car-Parrinello simulation and the forces obtained at the same ionic positions when t…