## Ab initio Hamiltonians for molecular solids alpha-ET and alpha-BETS
### About
We systematically derive low-energy effective Hamiltonians for molecular solids conductors alpha-ET<sub>2</sub>X and alpha-BETS<sub>2</sub>X (X represents a cation) with available room- and low-temperature structures using ab initio density functional theory calculations. The effective models are solved using the many-variable variational Monte Carlo method. This repository provides the data including input and output data for ab initio calculations by [Quantum ESPRESSO](https://www.quantum-espresso.org), downfolding by [RESPACK](https://sites.google.com/view/kazuma7k6r), and many-variable variational Monte Carlo calculations by [mVMC](https://www.pasums.issp.u-tokyo.ac.jp/mvmc/en/).
We derive low-energy effective Hamiltonians for molecular solids alpha-ET<sub>2</sub>I<sub>3</sub> and alpha-BETS<sub>2</sub>I<sub>3</sub> with available room- and low-temperature structures using ab initio density functional theory calculations. The obtained effective Hamiltonians are solved using the many-variable variational Monte Carlo method. This repository provides the data including input and output data for ab initio calculations by [Quantum ESPRESSO](https://www.quantum-espresso.org), downfolding by [RESPACK](https://sites.google.com/view/kazuma7k6r), and many-variable variational Monte Carlo calculations by [mVMC](https://www.pasums.issp.u-tokyo.ac.jp/mvmc/en/).
