Related papers: Energy Window Augmented Plane Waves Approach to De…

We introduce a general, variational scheme applied to Kohn-Sham density functional theory that allows for partitioning of the ground-state density matrix into distinct spectral domains, each of which spanned by an independent diagonal…

In this work, we developed an automatic convergence procedure for k-points and plane wave cut-off in density functional (DFT) calculations and applied it to more than 30000 materials. The computational framework for automatic convergence…

In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…

We present an Augmented Lagrangian formulation and its real-space implementation for non-periodic orbital-free Density Functional Theory (OF-DFT) calculations. In particular, we rewrite the constrained minimization problem of OF-DFT as a…

We have developed an efficient computational scheme utilizing the real-space finite-difference formalism and the projector augmented-wave (PAW) method to perform precise first-principles electronic-structure simulations based on the density…

The quasiparticle self-consistent QS$GW$ approach incorporates the corrections of the quasiparticle energies from their Kohn-Sham density functional theory (DFT) eigenvalues by means of an energy independent and Hermitian self-energy matrix…

First-principles density functional theory (DFT) codes which employ a localized basis offer advantages over those which use plane-wave bases, such as better scaling with system size and better suitability to low-dimensional systems. The…

In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…

Electron-acoustic solitary waves (EASWs) in quantum plasma comprising stationary ions, cold electrons, hot electrons, and kappa-distributed electrons have been investigated. The generalized Kappa-Fermi distribution has been modified to…

Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…

We present a workflow of practical calculations of electron-phonon (e-ph) coupling with many-electron correlation effects included using the GW perturbation theory (GWPT). This workflow combines BerkeleyGW, ABINIT, and EPW software packages…

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…

Quantum computers open up new avenues for modelling the physical properties of materials and molecules. Density Functional Theory (DFT) is the gold standard classical algorithm for predicting these properties, but relies on approximations…

We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional…

Plane-wave electronic-structure predictions based upon orbital-dependent density-functional theory (OD-DFT) approximations, such as hybrid density-functional methods and self-interaction density-functional corrections, are severely affected…

We introduce ELECTRAFI, a fast, end-to-end differentiable model for predicting periodic charge densities in crystalline materials. ELECTRAFI constructs anisotropic Gaussians in real space and exploits their closed-form Fourier transforms to…

This paper presents a novel Riemannian conjugate gradient method for the Kohn-Sham energy minimization problem in density functional theory (DFT), with a focus on non-metallic crystal systems. We introduce an energy-adaptive metric that…

We demonstrate that Daubechies wavelets can be used to construct a minimal set of optimized localized contracted basis functions in which the Kohn-Sham orbitals can be represented with an arbitrarily high, controllable precision. Ground…

This work presents an alternative, general, and in-principle exact extension of electronic Kohn-Sham density functional theory (KS-DFT) to the fully quantum-mechanical molecular problem. Unlike in existing multi-component or…

Density functional theory (DFT) has greatly expanded our ability to affordably compute and understand electronic ground states, by replacing intractable {\em ab initio} calculations by models based on paradigmatic physics from high- and…