Related papers: Accurate and efficient localized basis sets for tw…
First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…
FFT-based solvers introduced in the 1990s for the numerical homogenization of heterogeneous elastic materials have been extended to a wide range of physical properties. In parallel, alternative algorithms and modified discrete Green…
In recent years, "composite" density-functional-theory-based methods comprising specially optimized combinations of functionals, basis sets, and empirical corrections have become widely used owing to their robustness and computational…
The stochastic density functional theory (DFT) [Phys. Rev. Lett. 111, 106402 (2013)] is a valuable linear scaling approach to Kohn-Sham DFT that does not rely on the sparsity of the density matrix. Linear (and often sub-linear) scaling is…
Since in periodic systems, a given element may be present in different spatial arrangements displaying vastly different physical and chemical properties, an elemental basis set that is independent of physical properties of materials may…
We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…
Kohn-Sham density functional theory (DFT) is a widely-used electronic structure theory for materials as well as molecules. DFT is needed especially for large systems, ab initio molecular dynamics, and high-throughput searches for functional…
In scattered data approximation, the span of a finite number of translates of a chosen radial basis function is used as approximation space and the basis of translates is used for representing the approximate. However, this natural choice…
Linear scaling methods for density-functional theory (DFT) simulations are formulated in terms of localised orbitals in real-space, rather than the delocalised eigenstates of conventional approaches. In local-orbital methods, relative to…
We present a computational approach which is tailored for reducing the complexity of the description of extended systems at the density functional theory level. We define a recipe for generating a set of localized basis functions which are…
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…
The present work proposes an approach to obtain a basis-set correction based on density-functional theory (DFT) for the computation of molecular properties in wave-function theory (WFT). This approach allows one to accelerate the basis-set…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…
Density Functional Theory (DFT) has become the quasi-standard for ab-initio simulations for a wide range of applications. While the intrinsic cubic scaling of DFT was for a long time limiting the accessible system size to some hundred…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
We develop a technique for generating a set of optimized local basis functions to solve models in the Kohn-Sham density functional theory for both insulating and metallic systems. The optimized local basis functions are obtained by solving…
Density functional theory (DFT) can run into serious difficulties with localized states in elements such as transition metals with occupied-d states and oxygen. In contrast, Hartree-Fock (HF) method can be a better approach for such…
First principles methods can provide insight into materials that is otherwise impossible to acquire. Density Functional Theory (DFT) has been the first principles method of choice for numerous applications, but it falls short of predicting…
Flat electronic bands enhance electron-electron interactions and give rise to correlated states such as unconventional superconductivity or fractional topological phases. However, most current efforts towards flat-band materials discovery…