Materials Science
第一性原理计算
First-principles calculationA computational method in quantum mechanics that calculates material properties based on the fundamental laws of physics (quantum mechanics) without empirical parameters. / 一种基于量子力学基本定律（无需经验参数）计算材料性质的计算机方法。
- Knowledge type
- 数学理论
- First proposed or discovered
- Proposer
- Turkey Farm member
- Creator
- 农场主
- Last updated
- 2026-10-29 23:06:09
Sub-knowledge points
Density Functional Theory (DFT)Hartree-Fock methodMany-body perturbation theory
Higher-order knowledge points
Main parameters and performance indicators
Hamiltonian: The fundamental operator representing the total energy of the systemBasis set: A set of functions used to represent wavefunctionsExchange-correlation functional: Approximation for the electron-electron interaction energy
Open problems
Accurate treatment of van der Waals interactionsComputational cost scaling with system sizeLimitations in modeling strongly correlated electron systems
Related literature
ranked by community starsMechanistic study on the adsorption of Cr(III) and Cr(VI) by vacancy-defective MoTe2: A first-principles calculationOpen source
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1 recordsRecord title: First-principles calculation.
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