117 citations · 523 across the 19 of their papers we have counts for
19 papers
Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids
Evgeny Moerman, Henrique Miranda, Alejandro Gallo +7
While the periodic equation-of-motion coupled-cluster (EOM-CC) method promises systematic improvement of electronic band gap calculations in solids, its practical application at th…
Finite-size Effects in periodic EOM-CCSD for Ionization Energies and Electron Affinities: Convergence Rate and Extrapolation to the Thermodynamic Limit
Evgeny Moerman, Alejandro Gallo, Andreas Irmler +4
We investigate the convergence of quasi-particle energies for periodic systems to the thermodynamic limit using increasingly large simulation cells corresponding to increasingly de…
An exciting hint towards the solution of the neutron lifetime puzzle?
Benjamin Koch, Felix Hummel
We revisit the neutron lifetime puzzle, a discrepancy between beam and bottle measurements of the weak neutron decay. Since both types of measurements are realized at different tim…
Investigating the basis set convergence of diagrammatically decomposed coupled-cluster correlation energy contributions for the uniform electron gas
Nikolaos Masios, Felix Hummel, Andreas Grüneis +1
We investigate the convergence of coupled-cluster correlation energies and related quantities with respect to the employed basis set size for the uniform electron gas to gain a bet…
Estimating melting curves for Cu and Al from simulations at a single state point
Laura Friedeheim, Felix Hummel, Jeppe C. Dyre +1
Determining the melting curves of materials up to high pressures has long been a challenge experimentally and theoretically. A large class of materials, including most metals, has…
On the chemical potential of many-body perturbation theory in extended systems
Felix Hummel
Many methods for computing electronic correlation effects at finite temperature are related to many-body perturbation theory in the grand-canonical ensemble. In most applications,…
Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions
Evgeny Moerman, Felix Hummel, Andreas Grüneis +2
Coupled cluster (CC) theory is often considered the gold standard of quantum-chemistry. For solids, however, the available software is scarce. We present CC-aims, which can interfa…
Surface science using coupled cluster theory via local Wannier functions and in-RPA-embedding: the case of water on graphitic carbon nitride
Tobias Schäfer, Alejandro Gallo, Andreas Irmler +2
A first-principles study of the adsorption of a single water molecule on a layer of graphitic carbon nitride employing an embedding approach is presented. The embedding approach in…
A periodic equation-of-motion coupled-cluster implementation applied to -centers in alkaline earth oxides
Alejandro Gallo, Felix Hummel, Andreas Irmler +1
We present an implementation of equation of motion coupled-cluster singles and doubles (EOM-CCSD) theory using periodic boundary conditions and a plane wave basis set. Our implemen…
Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit
Thomas Gruber, Ke Liao, Theodoros Tsatsoulis +2
Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with exper…
On the duality of ring and ladder diagrams and its importance for many-electron perturbation theories
Andreas Irmler, Felix Hummel, Andreas Grüneis
We present a diagrammatic decomposition of the transition pair correlation function for the uniform electron gas. We demonstrate explicitly that ring and ladder diagrams are dual c…
Finite temperature coupled cluster theories for extended systems
Felix Hummel
At zero temperature coupled cluster theory is widely used to predict total energies, ground state expectation values and even excited states for molecules and extended systems. Gen…
A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface
Theodoros Tsatsoulis, Felix Hummel, Denis Usvyat +7
We present a comprehensive benchmark study of the adsorption energy of a single water molecule on the (001) LiH surface using periodic coupled cluster and quantum Monte Carlo theor…
Low rank factorization of the Coulomb integrals for periodic coupled cluster theory
Felix Hummel, Theodoros Tsatsoulis, Andreas Grüneis
We study the decomposition of the Coulomb integrals of periodic systems into a tensor contraction of six matrices of which only two are distinct. We find that the Coulomb integrals…
Screened exchange corrections to the random phase approximation from many-body perturbation theory
Felix Hummel, Andreas Grüneis, Georg Kresse +1
The random phase approximation (RPA) systematically overestimates the magnitude of the correlation energy and generally underestimates cohesive energies. This originates in part fr…
Adjacent Pairs Exchange correction to the Random Phase Approximation
Felix Hummel
The Random Phase Approximation (RPA) is a widely employed post Hartree-Fock or DFT method, capable of capturing van der Waal interactions and other dynamic correlation effects at r…
Hidden scale invariance of metals
Felix Hummel, Georg Kresse, Jeppe C. Dyre +1
Density functional theory (DFT) calculations of 58 liquid elements at their triple point show that most metals exhibit near proportionality between thermal fluctuations between vir…
Computing the crystal growth rate by the interface pinning method
Ulf R. Pedersen, Felix Hummel, Christoph Dellago
An essential parameter for crystal growth is the kinetic coefficient given by the proportionality between super-cooling and average growth velocity. Here we show that this coeffici…
Computing Gibbs free energy differences by interface pinning
Ulf R. Pedersen, Felix Hummel, Georg Kresse +2
We propose an approach for computing the Gibbs free energy difference between phases of a material. The method is based on the determination of the average force acting on interfac…