How accurate is density functional theory at high pressures?
Ching-Chien Chen, Robert J. Appleton, Kat Nykiel, Saswat Mishra, Shukai Yao, Alejandro Strachan
Topics & Concepts
Density functional theoryMaterials scienceStatistical physicsChemistryPhysicsComputational chemistryHigh-pressure geophysics and materialsCrystallography and molecular interactionsAdvanced Chemical Physics Studies