How to solve SCF convergence issues when running a DFT/HF calculation❓🤔 [SOLVED]
If you’re running an electronic structure calculation like density functional theory (DFT) or Hartree Fock (HF), one of the most frustrating problems you…
Read MoreIf you’re running an electronic structure calculation like density functional theory (DFT) or Hartree Fock (HF), one of the most frustrating problems you…
Read MoreJmol is an open-source Java viewer for chemical structures in 3D. It is a useful tool for computational material scientists, chemists, and biologists to visualize and…
Read MoreIn this tutorial, I will show you guys how to calculate and plot molecular orbtials (MO) after density functional theory (DFT) or Hartree-Fock…
Read MoreFinding the roots of an equation, also known as solving for the zeroes, is a fundamental problem in mathematics. There are many different…
Read MoreWhen I first got into density functional theory (DFT) calculations (in 2017), the first crystal structure visualizer I used was BURAI (which is…
Read MoreIn Kohn-Sham density functional theory (KS-DFT), the ground state electron density is described using a single mathematical determinant, which leads to a set…
Read MorePySCF (Python-based Simulations of Chemistry Framework) is a free and open-source computational chemistry software package written in Python. It can be used for…
Read MoreDensity functional theory (DFT) is a computational quantum mechanical modeling method used in physics, chemistry, and materials science to investigate the electronic structure…
Read MoreDensity Functional Theory (DFT) and Hartree-Fock (HF) are both methods used in computational quantum chemistry to calculate the electronic structure of atoms and…
Read MoreHigh harmonic generation (HHG) is a nonlinear optical process in which high-frequency light is generated by the interaction of a strong laser field…
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