# Toward Chemical Accuracy for Chemi- and Physisorption with an Efficient Density Functional

## TL;DR

This paper introduces a new density functional method that accurately and efficiently models both chemical and physical molecular adsorption on surfaces.

## Contribution

A novel density functional approximation is proposed, optimized for both chemi- and physisorption.

## Key findings

- The new functional was optimized against CO/Pt(111) and Ar2 binding energy data.
- It accurately describes both short-range chemical bonds and long-range van der Waals interactions.
- The method enables efficient and accurate modeling of general molecular adsorption.

## Abstract

Understanding molecular
adsorption on surfaces underpins
many problems
in chemistry and materials science. Accurately and efficiently describing
the adsorption has been a challenging task for first-principles methods
as the process can involve both short-range chemical bond formations
and long-range physical interactions, e.g., van der Waals (vdW) interaction.
Density functional theory presents an appealing choice for modeling
adsorption reactions, although calculations with many exchange-correlation
density functional approximations struggle to accurately describe
both chemical and physical molecular adsorptions. Here, we propose
an efficient density functional approximation that is accurate for
both chemical and physical adsorption by concurrently optimizing its
semilocal component and the long-range vdW correction against the
prototypical adsorption CO/Pt(111) and Ar2 binding energy
curve. The resulting function opens the door to accurate and efficient
modeling of general molecular adsorption.