Paper detail

Can ensemble density functional theory yield accurate double excitations?

The recent use of a new ensemble in density functional theory (DFT) to yield direct corrections to the Kohn-Sham transitions yields the elusive double excitations that are missed by time-dependent DFT with the standard adiabatic approximation. But accuracies are lower than for single excitations, and formal arguments suggest that direct corrections at the exchange level should not be sufficient. We show that in principle, EDFT with direct corrections can yield accurate doubles and explain the error in naive formal arguments about TDDFT. Exact calculations and analytic results on a simple model, the Hubbard dimer, illustrate the results, showing that the answer to the title question is typically yes.

preprint2018arXivOpen access
0citations
0reviews
0saves
Nocode
Nodataset
0institutions

Next steps

Decide what to do with this paper

Use like or dislike for the fast social read. The more specific scholarly feedback stays available below when needed.

Log in to curate

Reading frame

Keep the important context close to the paper

Keep the important signals around this paper in one place: votes, save state, collection context, reviews and the metadata you need before deciding what to do next.

Institutions

Add specific reaction

Move through the context

Research map

Open full explorer

Move through nearby people, institutions, topics and adjacent work without leaving the paper page.

Building this graph slice

BZPEER is loading the nearby papers, people, topics and institutions for this page.

Structured reviews

0 review(s)

ContributeLeave structured feedbackUse the review template when you have a concrete strength, concern or method question.Open review form

No structured reviews yet. High-signal critique starts here.

Work discussion

0 comment(s)

DiscussAdd a high-signal commentKeep quick notes, caveats and replication pointers separate from formal reviews.Open comment form

No discussion yet. The first strong comment sets the tone.