92 citations · 267 across the 12 of their papers we have counts for
12 papers
Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials
Matthieu J. Verstraete, Joao Abreu, Guillaume E. Allemand +71
Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response properties. This paper p…
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…
Understanding Discrepancies of Wavefunction Theories for Large Molecules
Tobias Schäfer, Andreas Irmler, Alejandro Gallo +1
Quantum mechanical many-electron calculations can predict properties of atoms, molecules and even complex materials. The employed computational methods play a quintessential role i…
Stochastically accelerated perturbative triples correction in coupled cluster calculations
Yann Damour, Alejandro Gallo, Anthony Scemama
We introduce a novel algorithm that leverages stochastic sampling techniques to compute the perturbative triples correction in the coupled-cluster (CC) framework. By combining elem…
Formation energies of silicon self-interstitials using periodic coupled cluster theory
Faruk Salihbegović, Alejandro Gallo, Andreas Grüneis
We present a study of the self-interstitial point defect formation energies in silicon using a range of quantum chemical theories including the coupled cluster (CC) method within a…
Coupled cluster theory for the ground and excited states of two dimensional quantum dots
Faruk Salihbegović, Alejandro Gallo, Andreas Grüneis
We present a study of the two dimensional circular quantum dot model Hamiltonian using a range of quantum chemical ab initio methods. Ground and excited state energies are computed…
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…
Focal-point approach with pair-specific cusp correction for coupled-cluster theory
Andreas Irmler, Alejandro Gallo, Andreas Grüneis
We present a basis set correction scheme for the coupled-cluster singles and doubles (CCSD) method. The scheme is based on employing frozen natural orbitals (FNOs) and diagrammatic…
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…
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…
Protecting a diamond quantum memory by charge state control
Matthias Pfender, Nabeel Aslam, Patrick Simon +17
In recent years, solid-state spin systems have emerged as promising candidates for quantum information processing (QIP). Prominent examples are the Nitrogen-Vacancy (NV) center in…