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Bridgmanite, a high temperature and pressure form of $MgSiO_3$, is believed to be Earth's most abundant mineral and responsible for the observed seismic anisotropy in the mantle. Little is known about surfaces of bridgmanite but knowledge…

The purpose of this work is to identify the field evaporation mechanism associated with charge density distribution under extreme fields, linking atom probe tomography (APT) experiments with density functional theory (DFT) modeling. DFT is…

We used density functional theories (DFT) to investigate the properties of Au2O and Au2O3-x (x = 00.08) to reveal their remarkable functionalities. Hybrid functional theories accurately estimate the band gap (Eg) of oxides, and the present…

Solar water splitting has attracted much attention as a clean and renewable route to produce hydrogen fuel. Since the oxygen evolution half-reaction (OER) requires high overpotentials, much research has focused on finding catalyst materials…

We have computed the surface energies, work functions, and interlayer surface relaxations of clean (111), (110), and (100) surfaces of Al, Cu, Ru, Rh, Pd, Ag, Pt, and Au. Many of these metallic surfaces have technological or catalytic…

Nuclear density functional theory (DFT) is the only microscopic, global approach to the structure of atomic nuclei. It is used in numerous applications, from determining the limits of stability to gaining a deep understanding of the…

Electric field, uniform within the slab, emerging due to Fermi level pinning at its both sides is analyzed using DFT simulations of the SiC surface slabs of different thickness. It is shown that for thicker slab the field is nonuniform and…

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…

Density functional theory (DFT) remains the most widely used electronic structure method. Although exact in principle, in practice, it relies on approximations to the exchange-correlation (XC) functional, which is known to be a unique…

We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…

Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially near degeneracies, where transitions between states are most likely. Systems relevant to photochemical…

We present evidence that learned density functional theory (``DFT'') force fields are ready for ground state catalyst discovery. Our key finding is that relaxation using forces from a learned potential yields structures with similar or…

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…

A very popular ab-initio scheme to calculate electronic properties in solids is the use of hybrid functionals in density functional theory (DFT) that mixes a portion of Fock exchange with DFT functionals. In spite of their success, a major…

The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…

The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and Sham in the mid-1960s, is based upon the idea that the complicated N-electron wavefunction can be replaced with the mathematically simpler 1-electron…

Previous methods for the evaluation of the exfoliation of two-dimensional (2D) layered materials have drawbacks in computational efficiency and are unable to describe cases with semi-infinite substrates. Based on a Green's function surface…

Predictions of observable properties by density-functional theory calculations (DFT) are used increasingly often in experimental condensed-matter physics and materials engineering as data. These predictions are used to analyze recent…

We review an approach where the energy functional of Density-Functional Theory (DFT) can be determined without empiricism via a Quantum Monte Carlo (QMC) procedure. The idea consists of a nested iterative loop where the configurational…

This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…