Maximally localized generalized Wannier functions for composite energy bands
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Nonequilibrium phenomena are ubiquitous in nature and in a wide range of systems, including cold atomic gases and solid-state materials. While these phenomena are challenging to describe both theoretically and experimentally, they are essential for the fun ...
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The importance of configurational, vibrational, and electronic excitations in crystalline solids of technological interest makes a rigorous treatment of thermal excitations an essential ingredient in first-principles models of materials behavior. This cont ...
We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V ) in the framework of DFT+U and DFT+U+V. The code does not require the use of computationally expensive superce ...
Systematic and automatic calculations of the electronic band structure are a crucial component of computationally-driven high-throughput materials screening. An algorithm, for any crystal, to derive a unique description of the crystal structure together wi ...
We present a derivation of the exact expression for Pulay forces in density-functional theory calculations augmented with extended Hubbard functionals and arising from the use of orthogonalized atomic orbitals as projectors for the Hubbard manifold. The de ...
Wannier tight-binding models are effective models constructed from first-principles calculations. As such, they bridge a gap between the accuracy of first-principles calculations and the computational simplicity of effective models. In this work, we extend ...
Angle resolved photoemission spectroscopy (ARPES) is commonly known as a powerful probe of the one-electron removal spectral function in ordered solid state. With increasing efficiency of light sources and spectrometers, experiments over a wide range of em ...
We study the water dehydrogenation reaction at the BiVO4(010)-water interface by combining nudged-elastic-band calculations and electronic structure calculations at the hybrid functional level. We investigate the pathway and the kinetic barrier for the adi ...