Related papers: Multi-radius Soler-Williams Augmented Plane Waves …
In this work we present a new method for basis set generation for electronic structure calculations of crystalline solids. This procedure is aimed at applications to Density Functional Theory (DFT). In this construction, Energy Window…
In order to increase the accuracy of the linearized augmented plane wave method (LAPW) we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different…
We report APW+${lo}$ (augmented plane wave plus local orbital) density functional theory (DFT) calculations of molecule systems using the domain specific SIRIUS multi-functional DFT package. Compared to other packages the additional APW and…
The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…
First-principles density functional theory (DFT) with plane wave (PW) basis set is the most widely used method in quantum mechanical material simulations due to its advantages in accuracy and universality. However, a perceived drawback of…
A detailed account of the implementation of equations of the Relativistic Density Functional Theory (RDFT) using basis sets of APW/LAPW type with flexible extensions provided by local orbitals is given. Earlier discoveries of the importance…
The success behind many pseudopotential methods, such as the Projected Augmented Waves (PAW) and the Phillips-Kleinman pseudopotential methods, is that these methods are nearly all electron methods in disguise. For the Phillips-Kleinman and…
We analyze in detail the error that arises from the linearization in linearized augmented-plane-wave (LAPW) basis functions around predetermined energies $E_l$ and show that it can lead to undesirable dependences of the calculated results…
In this paper, we propose an extended plane wave framework to make the electronic structure calculations of the twisted bilayer 2D material systems practically feasible. Based on the foundation in [Y. Zhou, H. Chen, A. Zhou, J. Comput.…
We present a new full-potential method to solve the one-body problem, for example, in the local density approximation. The method uses the augmented plane waves (APWs) and the generalized muffin-tin orbitals (MTOs) together as basis sets to…
In the Projector Augmented Wave (PAW) method, a local potential, basis functions, and projector functions form an All-Electron (AE) basis for valence wave functions in the application of Density Functional Theory (DFT). The construction of…
We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to a…
This paper investigates the influence of the basis set on the GW self-energy correction in the full-potential linearized augmented-plane-wave (LAPW) approach and similar linearized all-electron methods. A systematic improvement is achieved…
Phonons are quantized vibrations of a crystal lattice that play a crucial role in understanding many properties of solids. Density functional theory (DFT) provides a state-of-the-art computational approach to lattice vibrations from…
We present an implementation of localized atomic orbital basis sets in the projector augmented wave (PAW) formalism within the density functional theory (DFT). The implementation in the real-space GPAW code provides a complementary basis…
The full-potential linearized augmented-plane wave (FP-LAPW) method is well known to enable most accurate calculations of the electronic structure and magnetic properties of crystals and surfaces. The implementation of atomic forces has…
We present a spin-dependent extension of the non-orthogonal generalized Wannier function (NGWF) formalism within the framework of linear-scaling density functional theory (LS-DFT) as implemented in the ONETEP code. In traditional LS-DFT…
We present a differentiation framework for plane-wave density-functional theory (DFT) that combines the strengths of forward-mode algorithmic differentiation (AD) and density-functional perturbation theory (DFPT). In the resulting AD-DFPT…