Research data supporting "Diagrammatic Coupled Cluster Monte Carlo" paper. This includes all input and output files for diagrammatic and unlinked Coupled Cluster Monte Carlo simulations on systems of noninteracting Neon and Beryllium replicas, and the separation of the Helium pentamer, all in a cc-pVDZ basis. This dataset also contains all code used to generate the diagCCMC results and to analyse and plot all data. Unlinked CCMC calculations were performed using the open-source HANDE QMC package (http://www.hande.org.uk/). All energies are in atomic units (Hartrees)
Diagrammatic Monte Carlo (DiagMC) is a numeric technique that allows one to calculate quantities spe...
Tarball containing input and output files for sample CASINO quantum Monte Carlo run of a spin-imbala...
In this thesis, improved sampling algorithms are applied to atomic and molecular clusters. The paral...
Research data supporting "Diagrammatic Coupled Cluster Monte Carlo". Includes all inputs and outputs...
Research data supporting "Diagrammatic Coupled Cluster Monte Carlo" paper. This includes all output ...
We propose a modified coupled cluster Monte Carlo algorithm that stochastically samples connected te...
We propose a modified coupled cluster Monte Carlo algorithm that stochastically samples connected te...
A C++ implementation of a molecular Monte Carlo simulation with a contact-based collective move algo...
The coupled cluster singles and doubles (CCSD) model has been implemented using a direct atomic inte...
This paper aims to evaluate the practical feasibility of using the continuous-energy Monte Carlo met...
The data come from the simulations performed in the paper. They are divided into four folders: 1) Fo...
This dataset collects the unprocessed (= outputs from calculations) and processed (= outputs from fi...
Title: Study of Diradicals by Explicitly Correlated Multireference Coupled Cluster Methods Author: M...
International audienceA novel Monte Carlo flat histogram algorithm is proposed to get the classical ...
International audienceThis new version of the MCMC2 program for modeling the thermodynamic and struc...
Diagrammatic Monte Carlo (DiagMC) is a numeric technique that allows one to calculate quantities spe...
Tarball containing input and output files for sample CASINO quantum Monte Carlo run of a spin-imbala...
In this thesis, improved sampling algorithms are applied to atomic and molecular clusters. The paral...
Research data supporting "Diagrammatic Coupled Cluster Monte Carlo". Includes all inputs and outputs...
Research data supporting "Diagrammatic Coupled Cluster Monte Carlo" paper. This includes all output ...
We propose a modified coupled cluster Monte Carlo algorithm that stochastically samples connected te...
We propose a modified coupled cluster Monte Carlo algorithm that stochastically samples connected te...
A C++ implementation of a molecular Monte Carlo simulation with a contact-based collective move algo...
The coupled cluster singles and doubles (CCSD) model has been implemented using a direct atomic inte...
This paper aims to evaluate the practical feasibility of using the continuous-energy Monte Carlo met...
The data come from the simulations performed in the paper. They are divided into four folders: 1) Fo...
This dataset collects the unprocessed (= outputs from calculations) and processed (= outputs from fi...
Title: Study of Diradicals by Explicitly Correlated Multireference Coupled Cluster Methods Author: M...
International audienceA novel Monte Carlo flat histogram algorithm is proposed to get the classical ...
International audienceThis new version of the MCMC2 program for modeling the thermodynamic and struc...
Diagrammatic Monte Carlo (DiagMC) is a numeric technique that allows one to calculate quantities spe...
Tarball containing input and output files for sample CASINO quantum Monte Carlo run of a spin-imbala...
In this thesis, improved sampling algorithms are applied to atomic and molecular clusters. The paral...