Add to ORKGDensity functional theory of electronic structure is widely and successfully applied in simulations throughout engineering and sciences. However, for many predicted properties, there are spectacular failures that can be traced to the delocalization error and static correlation error of commonly used approximations. These errors can be characterized and understood through the perspective of fractional charges and fractional spins introduced recently. Reducing these errors will open new frontiers for applications of density functional theory. Interactions between electrons determine thestructure and properties of matter from mol-ecules to solids. To describe interacting elec-trons, the extremely simple three-dimensional electron density can b...
Density functional theory (DFT) calculations have become widespread in both chemistry and materials,...
Improving the accuracy and thus broadening the applicability of electronic density functional theory...
Improving the accuracy and thus broadening the applicability of electronic density functional theory...
Density functional theory (DFT) has become the most popular by far of the panoply of methods in quan...
The exchange-correlation functional is the key object in the understanding and application of densit...
Approximate functionals used in practical density functional theory (DFT) deviate from the piecewise...
Accurate descriptions of the electronic properties of molecules, solids and other materials are cruc...
<p>Density functional theory is a formally exact theory to describe ground state properties due to t...
The electron correlation e ects covered by density functional theory (DFT) can be assessed qualitat...
Density functional theory (DFT) is a computational quantum mechanical modeling used in physics, chem...
International audienceWe study static correlation and delocalisation errors and show that even metho...
The flat-plane condition is the union of two exact constraints in electronic structure theory: (i) e...
Abstract State-of-the-art treatment of nuclei and electrons in materials uses ab initio molecular dy...
Approximate functionals used in practical density functional theory (DFT) deviate from the piecewise...
Approximate functionals used in practical density functional theory (DFT) deviate from the piecewise...
Density functional theory (DFT) calculations have become widespread in both chemistry and materials,...
Improving the accuracy and thus broadening the applicability of electronic density functional theory...
Improving the accuracy and thus broadening the applicability of electronic density functional theory...
Density functional theory (DFT) has become the most popular by far of the panoply of methods in quan...
The exchange-correlation functional is the key object in the understanding and application of densit...
Approximate functionals used in practical density functional theory (DFT) deviate from the piecewise...
Accurate descriptions of the electronic properties of molecules, solids and other materials are cruc...
<p>Density functional theory is a formally exact theory to describe ground state properties due to t...
The electron correlation e ects covered by density functional theory (DFT) can be assessed qualitat...
Density functional theory (DFT) is a computational quantum mechanical modeling used in physics, chem...
International audienceWe study static correlation and delocalisation errors and show that even metho...
The flat-plane condition is the union of two exact constraints in electronic structure theory: (i) e...
Abstract State-of-the-art treatment of nuclei and electrons in materials uses ab initio molecular dy...
Approximate functionals used in practical density functional theory (DFT) deviate from the piecewise...
Approximate functionals used in practical density functional theory (DFT) deviate from the piecewise...
Density functional theory (DFT) calculations have become widespread in both chemistry and materials,...
Improving the accuracy and thus broadening the applicability of electronic density functional theory...
Improving the accuracy and thus broadening the applicability of electronic density functional theory...