Related Experiment Video
Updated: Feb 27, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
DFT-inspired methods for quantum thermodynamics
Marcela Herrera1, Roberto M Serra1,2, Irene D'Amico3,4
1Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Avenida dos Estados 5001, 09210-580, Santo André, São Paulo, Brazil.
Abstract:
In the framework of quantum thermodynamics, we propose a method to quantitatively describe thermodynamic quantities for out-of-equilibrium interacting many-body systems. The method is articulated in various approximation protocols which allow to achieve increasing levels of accuracy, it is relatively simple to implement even for medium and large number of interactive particles, and uses tools and concepts from density functional theory. We test the method on the driven Hubbard dimer at half filling, and compare exact and approximate results. We show that the proposed method reproduces the average quantum work to high accuracy: for a very large region of parameter space (which cuts across all dynamical regimes) estimates are within 10% of the exact results.
Related Concept Videos
Thermodynamic Potentials
Maxwell's Thermodynamic Relations
All thermodynamic potentials are exact differentials. Therefore, their second-order...
Thermodynamic Systems
Consider an example of tea boiling in a kettle. The...
Path Between Thermodynamics States
First Law of Thermodynamics
First Law of Thermodynamics
The applied heat increases the internal energy of a system. Hence, conventionally heat is considered...

