25 datasets found

<p>Density-functional theory (DFT) is a cornerstone of computational materials science. The Density-Functional Toolkit (DFTK) is a recent plane-wave DFT code, written with...

<p>Density-functional theory (DFT) is a cornerstone of computational materials science. The Density-Functional Toolkit (DFTK) is a recent plane-wave DFT code, written with...

<p>Density functional theory calculations have been a pillar of computational materials science in the past two decades, and the recent development of AI and data-driven...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each...

The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady...

The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady...

In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter...

Sr3Ir2O7 has been claimed to realize a novel ground state (the spin-orbit Mott-insulator), first theoretically suggested to be relevant from theories addressing the tuning on of...

We intend to perform accurate measurements of the magnetic field profile in the Meissner state of an ¿extreme¿ low-k superconductor (In, k = 0.06, k is the Ginzburg-Landau...