Code and data for the generation and testing of pseudopotentials accurate for use in abinitio correlated electron calculations. Generated pseudopotentials are included, together with the results of accuracy tests for a set of small molecules using both coupled-cluster and density functional theory
Quantum Monte Carlo has been established as a powerful computational tool to study quantum many-body...
International audienceA pseudo-potential system for an sp 2 carbon atom is built and tested as a bui...
International audienceA pseudo-potential system for an sp 2 carbon atom is built and tested as a bui...
A method is developed for generating pseudopotentials for use in correlated-electron calculations. T...
Author Institution: Department of Chemistry, Clarkson UniversityDue to the behavior of the pseudo-or...
Author Institution: Department of Chemistry, Clarkson UniversityDue to the behavior of the pseudo-or...
The electronic structure calculations represent a rigorous tool for predicting and understanding the...
PARSEC is a code developed at the University of Minnesota. The code solves the electronic structure ...
Igor Files, General Txt and Procedure to replicate data for Emergence of pseudogap from short-range ...
Author Institution: Stuttgart Pfaffenwaldring, 70569 Stuttgart, Germany.Pseudopotential methods have...
5siDespite the enormous success and popularity of density-functional theory, systematic verification...
This supplementary information contains the data sets and pieces of original code that are part of t...
We wish to compute potentials for molecular dynamics simulations around a crack tip in iron that wou...
We wish to compute potentials for molecular dynamics simulations around a crack tip in iron that wou...
The increasing use of high-throughput density-functional theory (DFT) calculations in the computatio...
Quantum Monte Carlo has been established as a powerful computational tool to study quantum many-body...
International audienceA pseudo-potential system for an sp 2 carbon atom is built and tested as a bui...
International audienceA pseudo-potential system for an sp 2 carbon atom is built and tested as a bui...
A method is developed for generating pseudopotentials for use in correlated-electron calculations. T...
Author Institution: Department of Chemistry, Clarkson UniversityDue to the behavior of the pseudo-or...
Author Institution: Department of Chemistry, Clarkson UniversityDue to the behavior of the pseudo-or...
The electronic structure calculations represent a rigorous tool for predicting and understanding the...
PARSEC is a code developed at the University of Minnesota. The code solves the electronic structure ...
Igor Files, General Txt and Procedure to replicate data for Emergence of pseudogap from short-range ...
Author Institution: Stuttgart Pfaffenwaldring, 70569 Stuttgart, Germany.Pseudopotential methods have...
5siDespite the enormous success and popularity of density-functional theory, systematic verification...
This supplementary information contains the data sets and pieces of original code that are part of t...
We wish to compute potentials for molecular dynamics simulations around a crack tip in iron that wou...
We wish to compute potentials for molecular dynamics simulations around a crack tip in iron that wou...
The increasing use of high-throughput density-functional theory (DFT) calculations in the computatio...
Quantum Monte Carlo has been established as a powerful computational tool to study quantum many-body...
International audienceA pseudo-potential system for an sp 2 carbon atom is built and tested as a bui...
International audienceA pseudo-potential system for an sp 2 carbon atom is built and tested as a bui...