Related papers: Berry: A code for the differentiation of Bloch wav…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
In comparison to simpler data such as chemical formulas and lattice structures, electronic band structure data provide a more fundamental and intuitive insight into superconducting phenomena. In this work, we generate superconductor's…
The Berry connection is a gauge-dependent quantity frequently used to describe the optical response of solids. Its evaluation requires a k-derivative with respect to the cell periodic-part of the Bloch-functions and is commonly calculated…
We evaluate the Berry phase for a "missing" family of the square integrable wavefunctions for the linear harmonic oscillator, which cannot be derived by the separation of variables (in a natural way). Instead, it is obtained by the action…
The geometric structure of an energy band in a solid is fundamental for a wide range of many-body phenomena in condensed matter and is uniquely characterized by the distribution of Berry curvature over the Brillouin zone. In analogy to an…
We develop a new density functional theory (DFT) and formalism for correlated electron systems by taking as reference an interacting electron system that has a ground state wavefunction which obeys exactly the Gutzwiller approximation for…
The structure and energy of grain boundaries (GBs) are essential for predicting the properties of polycrystalline materials. In this work, we use high-throughput density functional theory calculations workflow to construct the Grain…
We theoretically study the role of the Berry curvature on neutral and charged excitons in two-dimensional transition-metal dichalcogenides. The Berry curvature arises due to a strong coupling between the conduction and valence bands in…
Wavefunction effects in uncorrelated systems are characterized by the Berry curvature and quantum metric. Beyond those, we propose gauge-independent tensors describing Bloch wavefunction effects on local interaction between correlated…
High-level vibrational calculations have been used to investigate anharmonicity in a wide variety of materials using density-functional-theory (DFT) methods. We have developed a new and efficient approach for describing strongly-anharmonic…
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…
Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…
A versatile method for combining density functional theory (DFT) in the local density approximation (LDA) with dynamical mean-field theory (DMFT) is presented. Starting from a general basis-independent formulation, we use Wannier functions…
Though calculations based on density functional theory (DFT) are used remarkably widely in chemistry, physics, materials science, and biomolecular research and though the modern form of DFT has been studied for almost 60 years, some…
Based on the multiband semiconductor Bloch equations a microscopic approach to high-harmonic generation in crystalline solids which is able to properly describe degenerate bands and band crossings is presented and analyzed. It is well-known…
Liouville's theorem on the conservation of phase space volume is violated by Berry phase in the semiclassical dynamics of Bloch electrons. This leads to a modification of the phase space density of states, whose significance is discussed in…
The field of two-dimensional (2D) materials has grown dramatically in the last two decades. 2D materials can be utilized for a variety of next-generation optoelectronic, spintronic, clean energy, and quantum computation applications. These…
Predicting accurate band gaps and optical properties of lower-dimensional materials, including two-dimensional van der Waals (vdW) materials and their heterostructures, remains a challenge within density functional theory (DFT) due to their…
Berry curvature that describes local geometrical properties of energy bands can elucidate many fascinating phenomena in solid-state, photonic, and phononic systems, given its connection to global topological invariants such as the Chern…
For decades, ``geometry" in band theory has largely meant Berry phase and Berry curvature-quantities that reshape semiclassical dynamics and underpin modern topological matter. Yet the full geometric content of a Bloch band is richer and…