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Pseudopotential
Francois Mauger edited this page Jul 7, 2024
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Pseudopotentials provide effective atomic-potential models that can be combined to form molecular models in systematic ways. The one-dimensional implementation of the QMol-grid package defines the following classes of pseudopotentials
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QMol_Va_Gaussian
: Gaussian-shape pseudopotential, parameterized as. -
QMol_Va_softCoulomb
: soft-Coulomb pseudopotential [Javanainen 1988] parameterized as.
[Javanainen 1988] J. Javanainen, J.H. Eberly, and Q. Su, "Numerical simulations of multiphoton ionization and above-threshold electron spectra," Physical Review A 38, 3430 (1988).
This wiki is a copy of the documentation provided with the QMol-grid package (accessible in MATLAB documentation, via the "Supplemental Software" section).
Copyright © 2024, Francois Mauger, all right reserved.
Density-functional theory (DFT)
QMol_DFT_density
QMol_DFT_eigs
QMol_DFT_eig_basis
QMol_DFT_orbital
QMol_DFT_orbital_basis
QMol_DFT_profiler
QMol_DFT_SCF_Anderson
QMol_DFT_spinPol
QMol_DFT_spinRes
QMol_DFT_Vc_LDA_soft
QMol_DFT_Vext
QMol_DFT_Vh_conv
QMol_DFT_Vh_fft
QMol_DFT_Vks
QMol_DFT_Vks_basis
QMol_DFT_Vks_grad
QMol_DFT_Vx_LDA_exp
QMol_DFT_Vx_LDA_soft
QMol_DFT_Vx_XX_conv
QMol_DFT_Vx_XX_fft
Tutorials
- Tutorial 1: Schrödinger-equation ground state
- Tutorial 2: Schrödinger-equation input and output
- Tutorial 3: Time-dependent Schrödinger equation
- Tutorial 4: Time-dependent Schrödinger-equation input and output
- Tutorial 5: Density-functional theory ground state
- Tutorial 6: Time-dependent density-functional theory
- Tutorial 7: Time-dependent density-functional theory input and output