Andreas Gruneis
Overview
Explore the profile of Andreas Gruneis including associated specialties, affiliations and a list of published articles.
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Articles
38
Citations
245
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Recent Articles
1.
Moerman E, Gallo A, Irmler A, Schafer T, Hummel F, Gruneis A, et al.
J Chem Theory Comput
. 2025 Feb;
21(4):1865-1878.
PMID: 39903266
We investigate the convergence of quasiparticle energies for periodic systems to the thermodynamic limit using increasingly large simulation cells corresponding to increasingly dense integration meshes in reciprocal space. The quasiparticle...
2.
Alavi A, Allen M, Atalar K, Berkelbach T, Booth G, Burton H, et al.
Faraday Discuss
. 2024 Oct;
254(0):451-499.
PMID: 39404254
No abstract available.
3.
Alavi A, Atalar K, Berkelbach T, Booth G, Chan G, Evangelista F, et al.
Faraday Discuss
. 2024 Oct;
254(0):682-707.
PMID: 39400722
No abstract available.
4.
Carbone J, Irmler A, Gallo A, Schafer T, Van Benschoten W, Shepherd J, et al.
Faraday Discuss
. 2024 Aug;
254(0):586-597.
PMID: 39169819
We present an application of periodic coupled-cluster theory to the calculation of CO adsorption energies on the Pt(111) surface for different adsorption sites. The calculations employ a range of recently...
5.
Masios N, Hummel F, Gruneis A, Irmler A
J Chem Theory Comput
. 2024 Jul;
20(14):5937-5950.
PMID: 38976839
We investigate the convergence of coupled-cluster (CC) correlation energies and related quantities with respect to the employed basis set size for the uniform electron gas (UEG) to gain a better...
6.
Alessio M, Paran G, Utku C, Gruneis A, Jagau T
Phys Chem Chem Phys
. 2024 Jun;
26(24):17028-17041.
PMID: 38836327
We investigate the reliability of two cost-effective coupled-cluster methods for computing spin-state energetics and spin-related properties of a set of open-shell transition-metal complexes. Specifically, we employ the second-order approximate coupled-cluster...
7.
Schafer T, Van Benschoten W, Shepherd J, Gruneis A
J Chem Phys
. 2024 Feb;
160(5).
PMID: 38310470
We present a robust strategy to numerically sample the Coulomb potential in reciprocal space for periodic Born-von Karman cells of general shape. Our approach tackles two common issues of plane-wave...
8.
Mihm T, Schafer T, Ramadugu S, Weiler L, Gruneis A, Shepherd J
Nat Comput Sci
. 2024 Jan;
1(12):801-808.
PMID: 38217186
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schrödinger equation are crucial for computational materials science. Methods such as coupled cluster theory show potential for widespread adoption...
9.
Masios N, Irmler A, Schafer T, Gruneis A
Phys Rev Lett
. 2023 Nov;
131(18):186401.
PMID: 37977639
Coupled-cluster theories can be used to compute ab initio electronic correlation energies of real materials with systematically improvable accuracy. However, the widely used coupled cluster singles and doubles plus perturbative...
10.
Shi B, Zen A, Kapil V, Nagy P, Gruneis A, Michaelides A
J Am Chem Soc
. 2023 Nov;
145(46):25372-25381.
PMID: 37948071
The adsorption energy of a molecule onto the surface of a material underpins a wide array of applications, spanning heterogeneous catalysis, gas storage, and many more. It is the key...