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First Law of Thermodynamics
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Updated: Feb 27, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
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.
We present a new method for calculating thermodynamic properties in complex quantum systems far from equilibrium. This approach, using density functional theory, accurately estimates quantum work, achieving results within 10% of exact values across diverse conditions.
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