Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in...

Area of Science:

• Computational chemistry
• Quantum mechanics
• Condensed-phase physics

Background:

• Accurately simulating molecular dynamics requires accounting for quantum mechanical effects of nuclei.
• Current methods often involve significant computational expense, limiting their application.

Purpose of the Study:

• To introduce a computationally inexpensive method for ab initio path-integral molecular dynamics.
• To enable the routine inclusion of nuclear quantum effects in simulations.

Main Methods:

• Developed a quantum ring-polymer contraction method.
• Applied the method to simulate liquid water using density functional theory.

Main Results:

• The method accurately computes static and dynamic properties of liquid water.
• Achieved these results with minimal additional computational cost compared to classical nuclei simulations.

Conclusions:

• The quantum ring-polymer contraction method is a simple and accurate approach.
• This development facilitates the routine inclusion of nuclear quantum effects in ab initio molecular dynamics simulations.