Related papers: SPARC: Accurate and efficient finite-difference fo…

The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…

We present an accurate and efficient real-space Density Functional Theory (DFT) framework for the ab-initio study of non-orthogonal crystal systems. Specifically, employing a local reformulation of the electrostatics, we develop a novel…

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…

Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…

The thermodynamical ground-state properties and static response in both cold atoms at or close to unitarity and neutron matter are determined using a recently proposed Density Functional Theory (DFT) based on the s-wave scattering length…

Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…

We review the role of self-consistency in density functional theory. We apply a recent analysis to both Kohn-Sham and orbital-free DFT, as well as to Partition-DFT, which generalizes all aspects of standard DFT. In each case, the analysis…

DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…

Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…

Density functional theory (DFT) stands as a cornerstone method in computational quantum chemistry and materials science due to its remarkable versatility and scalability. Yet, it suffers from limitations in accuracy, particularly when…

An efficient approach to calculate approximate pure-state and transition reduced density matrices in the framework of the multireference relativistic Fock-space coupled cluster (FS CC) theory is proposed. The method is based on the…

We study the problem of applying spectral clustering to cluster multi-scale data, which is data whose clusters are of various sizes and densities. Traditional spectral clustering techniques discover clusters by processing a similarity…

Accurate large-scale Kohn-Sham density functional theory (DFT) calculations are essential for modeling complex material systems, including interfaces, defects, nanoclusters, and twisted two-dimensional heterostructures. Achieving chemical…

Spectral clustering is a popular method for effectively clustering nonlinearly separable data. However, computational limitations, memory requirements, and the inability to perform incremental learning challenge its widespread application.…

Modern online mass spectrometry generates multi-terabyte data streams critical for understanding Earth's environmental systems. However, extracting actionable chemical insights from these repositories is impeded by a computational…

We present the theory and implementation of a fully variational wave function -- density functional theory (DFT) hybrid model, which is applicable to many cases of strong correlation. We denote this model the multiconfigurational…

We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…

Density Functional Theory (DFT) is one of the most used ab initio theoretical frameworks in materials science. It derives the ground state properties of a multi-atomic ensemble directly from the computation of its one-particle density \nr…

New energy-density functionals (EDFs) inspired by effective-field theories (EFTs) have been recently proposed. The present work focuses on three of such functionals which were developed to produce satisfactory equations of state for nuclear…

Density Functional Theory calculations traditionally suffer from an inherent cubic scaling with respect to the size of the system, making big calculations extremely expensive. This cubic scaling can be avoided by the use of so-called linear…