Computing RPA adsorption enthalpies by machine learning thermodynamic perturbation theory
Correlated quantum-chemical methods for condensed matter systems, such as the random
phase approximation (RPA), hold the promise of reaching a level of accuracy much higher …
phase approximation (RPA), hold the promise of reaching a level of accuracy much higher …
Exploring the limits of second-and third-order Møller–Plesset perturbation theories for noncovalent interactions: Revisiting MP2. 5 and assessing the importance of …
This work systematically assesses the influence of reference orbitals, regularization, and
scaling on the performance of second-and third-order Møller–Plesset perturbation theory …
scaling on the performance of second-and third-order Møller–Plesset perturbation theory …
Quantifying the impact of halogenation on intermolecular interactions and binding modes of aromatic molecules
Halogenation of aromatic molecules is frequently used to modulate intermolecular
interactions with ramifications for optoelectronic and mechanical properties. In this work, we …
interactions with ramifications for optoelectronic and mechanical properties. In this work, we …
Beyond the random phase approximation with a local exchange vertex
With the aim of constructing an electronic structure approach that systematically goes
beyond the GW and random phase approximation (RPA) we introduce a vertex correction …
beyond the GW and random phase approximation (RPA) we introduce a vertex correction …
Benchmarking several van der Waals dispersion approaches for the description of intermolecular interactions
Seven methods, including three van der Waals density functionals (vdW-DFs) and four
different variants of the Tkatchenko-Scheffler (TS) methods, are tested on the A24, L7, and …
different variants of the Tkatchenko-Scheffler (TS) methods, are tested on the A24, L7, and …
Assessing the accuracy of machine learning thermodynamic perturbation theory: Density functional theory and beyond
Machine learning thermodynamic perturbation theory (MLPT) is a promising approach to
compute finite temperature properties when the goal is to compare several different levels of …
compute finite temperature properties when the goal is to compare several different levels of …
Diffusion Monte Carlo Study on Relative Stabilities of Boron Nitride Polymorphs
Although boron nitride (BN) is a well-known compound widely used for engineering and
scientific purposes, the phase stability of its polymorphs, one of its most fundamental …
scientific purposes, the phase stability of its polymorphs, one of its most fundamental …
Performance and scope of perturbative corrections to random-phase approximation energies
It has been suspected since the early days of the random-phase approximation (RPA) that
corrections to RPA correlation energies result mostly from short-range correlation effects and …
corrections to RPA correlation energies result mostly from short-range correlation effects and …
Efficient calculation of beyond RPA correlation energies in the dielectric matrix formalism
We present efficient methods to calculate beyond random phase approximation (RPA)
correlation energies for molecular systems with up to 500 atoms. To reduce the …
correlation energies for molecular systems with up to 500 atoms. To reduce the …
Range-separated double-hybrid density-functional theory with coupled-cluster and random-phase approximations
We construct range-separated double-hybrid (RSDH) schemes which combine coupled-
cluster or random-phase approximations (RPAs) with a density functional based on a two …
cluster or random-phase approximations (RPAs) with a density functional based on a two …