The D alton quantum chemistry program system
Dalton is a powerful general‐purpose program system for the study of molecular electronic
structure at the H artree–F ock, K ohn–S ham, multiconfigurational self‐consistent‐field, M …
structure at the H artree–F ock, K ohn–S ham, multiconfigurational self‐consistent‐field, M …
Gaussian basis sets for molecular applications
JG Hill - International Journal of Quantum Chemistry, 2013 - Wiley Online Library
The choice of basis set in quantum chemical calculations can have a huge impact on the
quality of the results, especially for correlated ab initio methods. This article provides an …
quality of the results, especially for correlated ab initio methods. This article provides an …
[HTML][HTML] An improved chain of spheres for exchange algorithm
In the present work, we describe a more accurate and efficient variant of the chain-of-
spheres algorithm (COSX) for exchange matrix computations. Higher accuracy for the …
spheres algorithm (COSX) for exchange matrix computations. Higher accuracy for the …
The versatility of the Cholesky decomposition in electronic structure theory
The resolution‐of‐the‐identity (RI) or density fitting (DF) approximation for the electron
repulsion integrals (ERIs) has become a standard component of accelerated and reduced …
repulsion integrals (ERIs) has become a standard component of accelerated and reduced …
Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory
A key component in calculations of exchange and correlation energies is the Coulomb
operator, which requires the evaluation of two-electron integrals. For localized basis sets …
operator, which requires the evaluation of two-electron integrals. For localized basis sets …
Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets
GW is an accurate method for computing electron addition and removal energies of
molecules and solids. In a conventional GW implementation, however, its computational cost …
molecules and solids. In a conventional GW implementation, however, its computational cost …
Condensed‐Phase Quantum Chemistry
Molecular quantum chemistry has seen enormous progress in the last few decades thanks
to more advanced and sophisticated numerical techniques and computing power. Following …
to more advanced and sophisticated numerical techniques and computing power. Following …
Density fitting with auxiliary basis sets from Cholesky decompositions
Recent progress in the use of Cholesky decomposition techniques within the density fitting
approximation of two-electron integrals is reviewed with emphasis on the theoretical …
approximation of two-electron integrals is reviewed with emphasis on the theoretical …
[HTML][HTML] Fast periodic Gaussian density fitting by range separation
We present an efficient implementation of periodic Gaussian density fitting (GDF) using the
Coulomb metric. The three-center integrals are divided into two parts by range-separating …
Coulomb metric. The three-center integrals are divided into two parts by range-separating …
Large-scale cubic-scaling random phase approximation correlation energy calculations using a Gaussian basis
We present an algorithm for computing the correlation energy in the random phase
approximation (RPA) in a Gaussian basis requiring O (N 3) operations and O (N 2) memory …
approximation (RPA) in a Gaussian basis requiring O (N 3) operations and O (N 2) memory …