Many-body methods for surface chemistry come of age: Achieving consensus with experiments
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 …
applications, spanning heterogeneous catalysis, gas storage, and many more. It is the key …
Averting the infrared catastrophe in the gold standard of quantum chemistry
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 …
real materials with systematically improvable accuracy. However, the widely used coupled …
Unveiling Intrinsic Many-Body Complexity by Compressing Single-Body Triviality
The simultaneous treatment of static and dynamical correlations in strongly-correlated
electron systems is a critical challenge. In particular, finding a universal scheme for …
electron systems is a critical challenge. In particular, finding a universal scheme for …
Quantum Information Orbitals (QIO): Unveiling Intrinsic Many-Body Complexity by Compressing Single-Body Triviality
The simultaneous treatment of static and dynamic correlations in strongly correlated electron
systems is a critical challenge. In particular, finding a universal scheme for identifying a …
systems is a critical challenge. In particular, finding a universal scheme for identifying a …
Adsorption and Vibrational Spectroscopy of CO on the Surface of MgO from Periodic Local Coupled-Cluster Theory
HZ Ye, TC Berkelbach - Faraday Discussions, 2024 - pubs.rsc.org
The adsorption of CO on the surface of MgO has long been a model problem in surface
chemistry. Here, we report periodic Gaussian-based calculations for this problem using …
chemistry. Here, we report periodic Gaussian-based calculations for this problem using …
Inverse Volume Scaling of Finite-Size Error in Periodic Coupled Cluster Theory
Coupled cluster theory is one of the most popular post-Hartree-Fock methods for ab initio
molecular quantum chemistry. The finite-size error of the correlation energy in periodic …
molecular quantum chemistry. The finite-size error of the correlation energy in periodic …
Periodic Local Coupled-Cluster Theory for Insulators and Metals
HZ Ye, TC Berkelbach - arXiv preprint arXiv:2407.11258, 2024 - arxiv.org
We describe the implementation details of periodic local coupled-cluster theory with single
and double excitations (CCSD) and perturbative triple excitations [CCSD (T)] using local …
and double excitations (CCSD) and perturbative triple excitations [CCSD (T)] using local …
Achieving Accurate Ground-States for Metals from Converged Coupled Cluster Calculations
T Schäfer - arXiv preprint arXiv:2408.14237, 2024 - arxiv.org
Many-electron correlation methods offer a systematic approach to predicting material
properties with high precision. However, practically attaining accurate ground-state …
properties with high precision. However, practically attaining accurate ground-state …
Condensed-Phase Quantum Chemistry
Molecular quantum chemistry has seen enormous progress in the last few decades thanks
to the more advanced and sophisticated numerical techniques and computing power …
to the more advanced and sophisticated numerical techniques and computing power …
Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments
V Kapil - 2023 - repository.cam.ac.uk
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 …
applications, spanning heterogeneous catalysis, gas storage, and many more. It is the key …