Add to ORKGWe propose an approach to perform orbital-free density functional theory calculations in a non-periodic setting using the finite-element method. We consider this a step towards constructing a seamless multi-scale approach for studying defects like vacancies, dislocations and cracks that require quantum mechanical resolution at the core and are sensitive to long range continuum stresses. In this paper, we describe a local real-space variational formulation for orbital-free density functional theory, including the electrostatic terms and prove existence results. We prove the convergence of the finite-element approximation including numerical quadratures for our variational formulation. Finally, we demonstrate our method using examples
We formulate and analyze a model for the study of finite clusters of atoms or localized defects in i...
Orbital-free density functional theory (OF-DFT) is an electronic structure method with a low computa...
A computationally efficient approach to perform systematically convergent real-space all-electron Ko...
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...
We present a real-space, non-periodic, finite-element formulation for Kohn–Sham density functional t...
In this work, we have implemented an orbital-free density functional theory (OF-DFT) solver using th...
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) has provided insights into various materials properties in the recen...
Abstract. We propose a method to solve Kohn–Sham equations and to calculate electronic states, total...
Density functional theory (DFT) is not only an accurate but also a widely used theory for describing...
paper, we describe a local real-space variational formulation for orbital-free density functional in...
Calculations involving the electronic structure of matter provides valuable insight in understanding...
We formulate and analyze a model for the study of finite clusters of atoms or localized defects in i...
Orbital-free density functional theory (OF-DFT) is an electronic structure method with a low computa...
A computationally efficient approach to perform systematically convergent real-space all-electron Ko...
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...
We present a real-space, non-periodic, finite-element formulation for Kohn–Sham density functional t...
In this work, we have implemented an orbital-free density functional theory (OF-DFT) solver using th...
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) has provided insights into various materials properties in the recen...
Abstract. We propose a method to solve Kohn–Sham equations and to calculate electronic states, total...
Density functional theory (DFT) is not only an accurate but also a widely used theory for describing...
paper, we describe a local real-space variational formulation for orbital-free density functional in...
Calculations involving the electronic structure of matter provides valuable insight in understanding...
We formulate and analyze a model for the study of finite clusters of atoms or localized defects in i...
Orbital-free density functional theory (OF-DFT) is an electronic structure method with a low computa...
A computationally efficient approach to perform systematically convergent real-space all-electron Ko...