Add to ORKGDensity-functional theory (DFT) has provided insights into various materials properties in the recent decade. However, its computational complexity has made other aspects, especially those involving defects, beyond reach. Here, we present a method that enables the study of multi-million atom clusters using orbital-free density-functional theory (OFDFT) with no spurious physics or restrictions on geometry. The key ideas are: (i) a real-space formulation; (ii) a nested finite-element implementation of the formulation and (iii) a systematic means of adaptive coarse-graining retaining full resolution where necessary and coarsening elsewhere with no patches, assumptions or structure. We demonstrate the method, its accuracy under modest computati...
The electronic properties of Al clusters containing up to 60 atoms are investigated using an all ele...
The electronic properties of Al clusters containing up to 60 atoms are investigated using an all ...
Abstract. In 2005, the EU FP6-STREP-NEST BigDFT project funded a consortium of four laboratories, wi...
Density-functional theory (DFT) has provided insights into various materials properties in the recen...
Density-functional theory (DFT) has provided insights into various materials properties in the recen...
Density functional theory (DFT) is not only an accurate but also a widely used theory for describing...
Defects in materials play an important role in determining their behavior. Defects, such as vacancie...
We propose an approach to perform orbital-free density functional theory calculations in a non-perio...
We propose an approach to perform orbital-free density functional theory calculations in a non-perio...
We propose an approach to perform orbital-free density functional theory calculations in a non-perio...
Kohn-Sham density functional theory (DFT) is a powerful, well-established tool for the study of cond...
We present an efficient and scalable computational approach for conducting projected population anal...
Calculations involving the electronic structure of matter provides valuable insight in understanding...
We propose an approach to perform orbital-free density functional theory calculations in a non-perio...
In this work, we have implemented an orbital-free density functional theory (OF-DFT) solver using th...
The electronic properties of Al clusters containing up to 60 atoms are investigated using an all ele...
The electronic properties of Al clusters containing up to 60 atoms are investigated using an all ...
Abstract. In 2005, the EU FP6-STREP-NEST BigDFT project funded a consortium of four laboratories, wi...
Density-functional theory (DFT) has provided insights into various materials properties in the recen...
Density-functional theory (DFT) has provided insights into various materials properties in the recen...
Density functional theory (DFT) is not only an accurate but also a widely used theory for describing...
Defects in materials play an important role in determining their behavior. Defects, such as vacancie...
We propose an approach to perform orbital-free density functional theory calculations in a non-perio...
We propose an approach to perform orbital-free density functional theory calculations in a non-perio...
We propose an approach to perform orbital-free density functional theory calculations in a non-perio...
Kohn-Sham density functional theory (DFT) is a powerful, well-established tool for the study of cond...
We present an efficient and scalable computational approach for conducting projected population anal...
Calculations involving the electronic structure of matter provides valuable insight in understanding...
We propose an approach to perform orbital-free density functional theory calculations in a non-perio...
In this work, we have implemented an orbital-free density functional theory (OF-DFT) solver using th...
The electronic properties of Al clusters containing up to 60 atoms are investigated using an all ele...
The electronic properties of Al clusters containing up to 60 atoms are investigated using an all ...
Abstract. In 2005, the EU FP6-STREP-NEST BigDFT project funded a consortium of four laboratories, wi...