# Bridging molecular dynamics and correlated wave-function methods for accurate finite-temperature properties

## TL;DR

The paper presents the selPT perturbative approach that combines ab initio molecular dynamics with correlated wave-function methods to accurately predict finite-temperature properties, demonstrated on adsorption enthalpies in zeolites with excellent experimental agreement.

## Contribution

The novel selPT method efficiently integrates AIMD with correlated wave-function techniques for precise finite-temperature property calculations.

## Key findings

- Accurate adsorption enthalpies for CH₄ and CO₂ in zeolites at 300 K.
- Excellent agreement with experimental data.
- Advances toward quantitative AIMD predictions.

## Abstract

We introduce the "selPT" perturbative approach, based on ab initio molecular dynamics (AIMD), for computing accurate finite-temperature properties by efficiently using correlated wave-function methods. We demonstrate the power of the method by computing prototypical molecular enthalpies of adsorption in zeolite (CH$_4$ and CO$_2$ on protonated chabazite at 300~K) using the random phase approximation. Results are in excellent agreement with experiment. The improved accuracy provided by selPT represents a crucial step towards the goal of truly quantitative AIMD prediction of experimental observables at finite temperature.