First-principles calculations are computational techniques that determine the properties of materials or molecular systems directly from fundamental physical laws, typically quantum mechanics, without relying on empirical parameters fitted to experiments. Most implementations are based on electronic-structure methods such as density functional theory (DFT) or, less commonly, wavefunction-based approaches (e.g., coupled cluster, configuration interaction) to solve or approximate the many-body Schrödinger equation. They are used to predict structural, electronic, magnetic, vibrational, and thermodynamic properties, to explore potential energy surfaces, and to model processes such as chemical reactions, phase transitions, and transport at the atomic scale with controlled, systematically improvable approximations.
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