Add to ORKGDensity functional theory (DFT) provides convenient electronic structure methods for the study of molecular systems and materials. Regular Kohn-Sham DFT calculations rely on unitary transformations to determine the ground-state electronic density, ground state energy, and related properties. However, for dissociation of molecular systems into open-shell fragments, due to the self-interaction error present in a large number of density functional approximations, the self-consistent procedure based on the this type of transformation gives rise to the well-known charge delocalization problem. To avoid this issue, we showed previously that the cluster operator of coupled-cluster theory can be utilized within the context of DFT to solve in an alt...
Most realistic calculations of moderately correlated materials begin with a ground-state density fun...
We explore a variety of unsolved problems in density functional theory, where mathematicians might p...
Perhaps the most important approximations to the electronic structure problem in quantum chemistry a...
[[abstract]]The density functional theory is derived from a cluster expansion by truncating the high...
The Kohn–Sham formulation of density functional theory (DFT) is a widely used quantum mechanical the...
The Kohn–Sham formulation of density functional theory (DFT) is a widely used quantum mechanical the...
The Kohn–Sham formulation of density functional theory (DFT) is a widely used quantum mechanical the...
The Kohn–Sham formulation of density functional theory (DFT) is a widely used quantum mechanical the...
Density functional theory (DFT), in its approximate Kohn-Sham formalism, is a highly-acclaimed compu...
In the present work, we introduce a self-consistent density-functional embedding technique, which le...
In the present work, we introduce a self-consistent density-functional embedding technique, which le...
Accurate descriptions of the electronic properties of molecules, solids and other materials are cruc...
A uniform derivation of the self-consistent field equations in a finite basis set is presented. Both...
A uniform derivation of the self-consistent field equations in a finite basis set is presented. Both...
In this article, we present a consistent derivation of a density functional theory (DFT) based embed...
Most realistic calculations of moderately correlated materials begin with a ground-state density fun...
We explore a variety of unsolved problems in density functional theory, where mathematicians might p...
Perhaps the most important approximations to the electronic structure problem in quantum chemistry a...
[[abstract]]The density functional theory is derived from a cluster expansion by truncating the high...
The Kohn–Sham formulation of density functional theory (DFT) is a widely used quantum mechanical the...
The Kohn–Sham formulation of density functional theory (DFT) is a widely used quantum mechanical the...
The Kohn–Sham formulation of density functional theory (DFT) is a widely used quantum mechanical the...
The Kohn–Sham formulation of density functional theory (DFT) is a widely used quantum mechanical the...
Density functional theory (DFT), in its approximate Kohn-Sham formalism, is a highly-acclaimed compu...
In the present work, we introduce a self-consistent density-functional embedding technique, which le...
In the present work, we introduce a self-consistent density-functional embedding technique, which le...
Accurate descriptions of the electronic properties of molecules, solids and other materials are cruc...
A uniform derivation of the self-consistent field equations in a finite basis set is presented. Both...
A uniform derivation of the self-consistent field equations in a finite basis set is presented. Both...
In this article, we present a consistent derivation of a density functional theory (DFT) based embed...
Most realistic calculations of moderately correlated materials begin with a ground-state density fun...
We explore a variety of unsolved problems in density functional theory, where mathematicians might p...
Perhaps the most important approximations to the electronic structure problem in quantum chemistry a...