TPOT is a Fortran code that enables Grand Canonical simulations of liquid/solid interface with Density Functional theory by controlling number of electrons in the simulation supercell so that the work function reaches a target value. It runs with the VASP code and VASPSol package.
1️⃣ Make nessesary changes to source of VASP code
Follow the instruction for making change in vasp code.
2️⃣ Update VASPSol
Download and follow instruction at https://github.com/zoowe/VASPsol/
3️⃣ Copy main source code
Copy src/targetpot.F to vasp src folder
4️⃣ Recompile your vasp code
Detailed instructions and examples are available at TPOT's mannual
Please join the TPOT discussion group of TPOT for user support and development announcement.
If you use TPOT for your work, please cite the following paper:
- An Explicit-Implicit Hybrid Solvent Model for Grand Canonical Simulations of the Electrochemical Environment. D. Le, ChemRxiv (2023) doi: 10.26434/chemrxiv-2023-z2n4n