Retrieving "Kinetic Energy Density" from the archives
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Quantum Chemistry
Linked via "kinetic energy density"
| 1 | Local Density Approximation (LDA) | Depends only on the local density $\rho(\mathbf{r})$. | SVWN |
| 2 | Generalized Gradient Approximation (GGA) | Depends on $\rho(\mathbf{r})$ and its gradient $\nabla\rho(\mathbf{r})$. | BLYP, PBE |
| 3 | Meta-GGA | Depends on $\rho$, $\nabla\rho$, and the kinetic energy density $\tau(\mathbf{r})$. | TPSS |
| 4 | Hybrid Functionals | Mixes exact HF exchange with [DFT corre… -
Quantum Chemistry
Linked via "kinetic energy density"
The nature of this stationary point (minimum, transition state, or higher-order saddle point) is determined by analyzing the Hessian matrix, which contains the second derivatives of the energy with respect to nuclear coordinates. The number of negative eigenvalues in the Hessian matrix corresponds to the number of imaginary vibrational frequencies. For a true minimum, there must be zero imagina…