DL_POLY Quantum documentation

Welcome to DL_POLY Quantum documentation, a general purpose package for performing path integral-based dynamics simultions of condensed-phase systems.

Go to h-CMD Tutorial section for detailed simulation tutorials on h-CMD.

Note

This website in under active development…

Getting Started:

• Introduction
  • 1. PIMD
  • 2. RPMD
  • 3. T-RPMD
  • 4. PA-CMD
  • 5. f-QCMD
  • 6. f-CMD
  • 7. h-CMD
• Installation
  • Step 1: Clone the Source Code
  • Step 2: Navigate to the Source Directory
  • Step 3: Compile the Executable
  • Step 4: Verify the Executable
  • Usage

Tutorials:

• h-CMD Tutorial
  • Step 1: Setup h-CMD
  • Step 2: PIMD Reference Simulation
  • Step 3: Classical Simulations (iter0)
  • Step 4: IBI Iteration Workflow
  • Key Files and Their Roles
• IR Spectra Calculation
  • Steps to Calculate Spectra for h-CMD

References:

• Bibliography