Related papers: Analysis of ab-initio total energies obtained by d…

High throughput screening of materials for technologically relevant areas, like identification of better catalysts, electronic materials, ceramics for high temperature applications and drug discovery, is an emerging topic of research. To…

Adopting an accurate kinetic energy density functional (KEDF) to characterize the noninteracting kinetic energy within the framework of orbital-free density functional theory (OFDFT) is challenging. We propose a new form of the non-local…

Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…

DFT is used throughout nanoscience, especially when modeling spin-dependent properties that are important in spintronics. But standard quantum chemical methods (both CCSD(T) and self-consistent semilocal density functional calculations)…

An implementation of full self-consistency over the electronic density in the DFT+DMFT framework on the basis of a plane wave-projector augmented wave (PAW) DFT code is presented. It allows for an accurate calculation of the total energy in…

The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…

By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem DFT has recently emerged as a powerful tool for reducing the computational scaling of Kohn--Sham DFT. To date,…

We propose a method for crystal structure prediction based on a new structure generation algorithm and on-lattice machine learning interatomic potentials. Our algorithm generates the atomic configurations assigning atomic species to sites…

We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…

A robust and general solver for the radial Schr\"odinger, Dirac, and Kohn--Sham equations is presented. The formulation admits general potentials and meshes: uniform, exponential, or other defined by nodal distribution and derivative…

Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…

In this communication we have studied the electronic structure, magnetic and optical properties of bcc \fecr alloys in the ferromagnetic phase. We have used the augmented space recursion technique coupled with tight-binding linearized…

DFT+X methods, such as DFT+U and DFT+DMFT, are important supplements to standard density functional theory when strong on-site Coulomb interactions are present. However, the involvement of external parameters in the underlying model…

Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…

We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) [J. Comput. Phys. 2012, 231, 2140] method, for efficient large-scale Kohn-Sham DFT based electronic structure…

Harnessing the recent advance in data science and materials science, it is feasible today to build predictive models for materials properties. In this study, we employ the data of high-throughput quantum mechanics calculations based on…

Traditional finite-temperature Kohn-Sham density functional theory (KSDFT) has an unfavorable scaling with respect to the electron number or at high temperatures. The evaluation of the ground-state density in KSDFT can be replaced by the…

We present Fourier-space based methods to calculate the electronic structure of wurtzite quantum dot systems with continuous alloy profiles. We incorporate spatially varying elastic and dielectric constants in strain and piezoelectric…

Fullerene like cages and naonotubes of carbon and other inorganic materials are currently under intense study due to their possible technological applications. First principle simulations of these materials are computationally challenging…

Kohn-Sham density functional theory (DFT) is nowadays widely used for electronic structure theory simulations, and the accuracy and efficiency of DFT rely on approximations of the exchange-correlation functional. By inclusion of the kinetic…