Blog

• Maximum Entropy Distributions

• Variational Quantum Eigensolver (VQE) Example

• Neural Networks by Analogy with Linear Regression

• Real-Time Time-Dependent Electronic Structure Theory

• The Magnus Expansion

• A (hopefully) gentle guide to the computer implementation of molecular integrals over Gaussian basis functions.

• Quantum Dynamics Movies

• Easy transparent SSH tunnels

• Moving from Wordpress to Jekyll

• New NFL team ranking program available

• Embarassingly parallel tasks in Python

• Biorthogonalizing left and right eigenvectors the easy (lazy?) way

• Several New Papers now Online

• Broken Symmetries in Hartree-Fock

• Linear Response Coupled Cluster

• Metal-Organic Frameworks Paper Now Online

• Kinetic Balance

• Dirac Hartree Fock equations

• Understanding the Relativistic Dirac Equation for a Free Particle

• “We can calculate everything”

• New paper published!

• Computing absorption spectra

• Research code dump!

• Thouless Theorem

• Fragment generator for polypeptide mass-spectroscopy

• Data Munging with Pandas

• Colley Method for Ranking NFL Teams

• Gaussian Matrix Parser

• Davidson’s Method

• Monte Carlo Simulation of the “Bookshelf” Problem

• Coupled Cluster with Singles and Doubles (CCSD) in Python

• Equation of Motion (EOM) derivation of RPA

• Polarization Propagator Derivation of TDHF/RPA

• Derivation of general polarization propagator methods

• MP2 with Python

• TDHF + CIS in Python

• Efficient Two-Electron Integral Transformations in Python, or, Adventures in Scaling

• Awk Script for Gaussian TD-DFT/TD-HF Analysis

• Derivation of Time Dependent Hartree-Fock (TDHF) Equations

• Alternate derivation of linear response function

• Linear Response TD-DFT: The density-density response function

• Hartree-Fock Self Consistent Field Procedure