Many-body post-processing of DFT calculations using VQE

Schultheis, Erik and Breuil, Gabriel and Rehn, Alexander (2025) Many-body post-processing of DFT calculations using VQE. CAAPS Workshop - Recent advancements in electronic structure calculations, 2025-10-22 - 2025-10-23, Augsburg.

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Item URL in elib:

https://elib.dlr.de/218097/

Document Type:

Conference or Workshop Item (Speech)

Title:

Many-body post-processing of DFT calculations using VQE

Authors:

Authors	Institution or Email of Authors	Author's ORCID iD	ORCID Put Code
Schultheis, Erik	Erik.Schultheis (at) dlr.de	https://orcid.org/0009-0007-4728-7124	UNSPECIFIED
Breuil, Gabriel	gabriel.breuil (at) dlr.de	https://orcid.org/0000-0001-9753-9384	UNSPECIFIED
Rehn, Alexander	alexander.rehn (at) dlr.de	https://orcid.org/0000-0002-9058-4569	UNSPECIFIED

Date:

23 October 2025

Refereed publication:

Open Access:

Gold Open Access:

In SCOPUS:

In ISI Web of Science:

Status:

Published

Keywords:

Dopyqo, DFT, VQE, Material Simulation, Bader charges

Event Title:

CAAPS Workshop - Recent advancements in electronic structure calculations

Event Location:

Augsburg

Event Type:

Workshop

Event Start Date:

22 October 2025

Event End Date:

23 October 2025

HGF - Research field:

other

HGF - Program:

other

HGF - Program Themes:

other

DLR - Research area:

Quantum Computing Initiative

DLR - Program:

QC AW - Applications

DLR - Research theme (Project):

QC - QuantiCoM

Location:

Köln-Porz

Institutes and Institutions:

Institute of Materials Research > Metallic and Hybrid Materials

Deposited By:

Schultheis, Erik

Deposited On:

31 Oct 2025 09:03

Last Modified:

10 Mar 2026 10:14

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