Gunnar Schmitz

7PUBLICATIONS
36CO-AUTHORS
Geospatial information systems and geospatial data modellingNumerical solution of differential and integral equationsFormal methods for softwareComputational chemistryNeural networks
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Publications (7)

|Mar 15, 2022
A Gaussian process regression adaptive density guided approach for potential energy surface construction.

Gunnar Schmitz, Emil Lund Klinting, Ove Christiansen

|Jul 28, 2020
Implementation of the iterative triples model CC3 for excitation energies using pair natural orbitals and Laplace transformation techniques.

Marius S Frank, Gunnar Schmitz, Christof Hättig

|May 17, 2020
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations.

Sree Ganesh Balasubramani, Guo P Chen, Sonia Coriani

|Jul 01, 2019
Machine learning for potential energy surfaces: An extensive database and assessment of methods.

Gunnar Schmitz, Ian Heide Godtliebsen, Ove Christiansen

|Apr 08, 2019
Approximate high mode coupling potentials using Gaussian process regression and adaptive density guided sampling.

Gunnar Schmitz, Denis G Artiukhin, Ove Christiansen

|Jul 02, 2018
Gaussian process regression to accelerate geometry optimizations relying on numerical differentiation.

Gunnar Schmitz, Ove Christiansen

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Frequent Collaborators

5 joint publications

Ove Christiansen

2 joint publications

Marius S Frank

2 joint publications

Christof Hättig

1 joint publications

Niels Kristian Madsen