166 citations · 1.1k across the 22 of their papers we have counts for
23 papers
Connection between and Extended Coupled Cluster
Johannes Tölle, Marios-Petros Kitsaras, Andreas Irmler +2
Coupled-cluster (CC) theory and Green's function many-body perturbation theory (MBPT) have long evolved as distinct yet complementary frameworks for describing electronic correlati…
Laser Mössbauer spectroscopy of ^{229}Th
Takahiro Hiraki, Takahiko Masuda, Sayuri Takatori +23
Mössbauer spectroscopy is widely used in biochemistry, geology, and solid-state physics to obtain structural information on materials. Here, we extend this technique into the optic…
Machine-Learned Force Fields for Lattice Dynamics at Coupled-Cluster Level Accuracy
Sita Schönbauer, Johanna P. Carbone, Fredrik V. Eriksson +2
We investigate Machine-Learned Force Fields (MLFFs) trained on approximate Density Functional Theory (DFT) and Coupled Cluster (CC) level potential energy surfaces for the carbon d…
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…
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…
Sampling the reciprocal Coulomb potential in finite and anisotropic cells
Tobias Schäfer, William Z. Van Benschoten, James J. Shepherd +1
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 is…
Optimizing Distributed Tensor Contractions using Node-Aware Processor Grids
Andreas Irmler, Raghavendra Kanakagiri, Sebastian T. Ohlmann +2
We propose an algorithm that aims at minimizing the inter-node communication volume for distributed and memory-efficient tensor contraction schemes on modern multi-core compute nod…
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…
Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids
Amir Taheridehkordi, Martin Schlipf, Zoran Sukurma +3
We implement the phaseless auxiliary field quantum Monte Carlo method using the plane-wave based projector augmented wave method and explore the accuracy and the feasibility of app…
Averting the infrared catastrophe in the gold standard of quantum chemistry
Nikolaos Masios, Andreas Irmler, Tobias Schäfer +1
Coupled-cluster theories can be used to compute ab initio electronic correlation energies of real materials with systematically improvable accuracy. However, the widely-used couple…
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…
Effective Hamiltonians for the study of real metals using quantum chemical theories
Tina N. Mihm, Tobias Schäfer, Sai Kumar Ramadugu +2
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schrödinger equation are at the heart of computational materials science. In tha…
Properties of the water to boron nitride interaction: from zero to two dimensions with benchmark accuracy
Yasmine S. Al-Hamdani, Mariana Rossi, Dario Alfè +8
Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a comple…
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…
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…
From plane waves to local Gaussians for the simulation of correlated periodic systems
George H. Booth, Theodoros Tsatsoulis, Garnet Kin-Lic Chan +1
We present a simple, robust and black-box approach to the implementation and use of local, periodic, atom-centered Gaussian basis functions within a plane wave code, in a computati…
Many-body quantum chemistry for the electron gas: convergent perturbative theories
James J. Shepherd, Andreas Grüneis
We investigate the accuracy of a number of wavefunction based methods at the heart of quantum chemistry for metallic systems. Using Hartree-Fock as a reference, perturbative (Mølle…
Explicitly correlated plane waves: Accelerating convergence in periodic wavefunction expansions
Andreas Grüneis, James J. Shepherd, Ali Alavi +2
We present an investigation into the use of an explicitly correlated plane wave basis for periodic wavefunction expansions at the level of second-order Møller-Plesset perturbation…
Convergence of many-body wavefunction expansions using a plane wave basis: from the homogeneous electron gas to the solid state
James J. Shepherd, Andreas Grüneis, George H. Booth +2
Using the finite simulation-cell homogeneous electron gas (HEG) as a model, we investigate the convergence of the correlation energy to the complete basis set (CBS) limit in method…
Assessment of correlation energies based on the random-phase approximation
Joachim Paier, Xinguo Ren, Patrick Rinke +4
The random-phase approximation to the ground state correlation energy (RPA) in combination with exact exchange (EX) has brought Kohn-Sham (KS) density functional theory one step cl…
A Full Configuration Interaction Perspective on the Homogeneous Electron Gas
James J. Shepherd, George Booth, Andreas Grüneis +1
Highly accurate results for the homogeneous electron gas (HEG) have only been achieved to date within a diffusion Monte Carlo (DMC) framework. Here, we introduce a newly developed…