Abstract

Finding the right density from the wrong temperature with thermal density functional theory

Justin Smith
University of California, Los Angeles (UCLA)
Physics & Astronomy

Using the Mermin theorem, we define a correction to the one-body potential that ensures that a calculation performed at some reference temperature generates the exact density at some other desired temperature. We derive an exact form for the XC free energy using potential functional theory and apply simple approximations. Lastly we combine together our new effective thermal potential and XC energy expressions to create a new approach for calculating the properties of thermal systems.