Related papers: On calculating the Berry curvature of Bloch electr…
We present a derivation of the full formula to calculate the Berry curvature on non-orthogonal numerical atomic orbital (NAO) bases.Because usually, the number of NAOs is larger than that of the Wannier bases, we use a orbital contraction…
The Berry curvature and its descendant, the Berry phase, play an important role in quantum mechanics. They can be used to understand the Aharonov-Bohm effect, define topological Chern numbers, and generally to investigate the geometric…
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…
We study the dynamics of electrons in crystalline solids in the presence of inhomogeneous external electric and magnetic fields. We present a manifestly gauge-invariant operator-based approach without relying on a semiclassical wavepacket…
Artificial crystals such as moir\'e superlattices can have a real-space periodicity much larger than the underlying atomic scale. This facilitates the presence of Bloch oscillations in the presence of a static electric field. We demonstrate…
Geometric analogs of Bloch oscillations studied so far have relied on Berry curvature. We show that a weakly inhomogeneous electric field adds a distinct quantum-metric term to semiclassical wavepacket dynamics, generating an oscillatory…
The diagonal nonadiabatic term arising from the Born--Oppenheimer wave-function ansatz contains contributions from a vector and scalar potential. The former is provably zero when the wave function can be taken to be real valued, and the…
The calculation of quantum-geometric properties of Bloch electrons -- Berry curvature, quantum metric, orbital magnetic moment and effective mass -- was implemented in a pseudopotential plane-wave code. The starting point was the first…
Under the Born-Oppenheimer approximation, the electronic ground state evolves adiabatically and can accumulate geometrical phases characterized by the molecular Berry curvature. In this work, we study the effect of the molecular Berry…
In quantum mechanics it is often required to describe in a semiclassical approximation the motion of particles moving within a given energy band. Such a representation leads to the appearance of an analogues of fictitious forces in the…
Thermoelectric transport coefficients up to linear order in the applied magnetic field are microscopically studied using Kubo-Luttinger linear response theory and thermal Green's functions. We derive exact formulas for the thermoelectric…
The quantum geometric properties of a Bloch state in momentum space are usually described by the Berry curvature and quantum metric. In realistic gapped materials where interactions and disorder render the Bloch state not a viable starting…
The Green function plays an essential role in the Kohn-Korringa-Rostocker (KKR) multiple scattering method. In practice, it is constructed from the regular and irregular solutions of the local Kohn-Sham equation and robust methods exist for…
Experimentally feasible methods to determine the Berry phase, a fundamental quantity characterizing a quantum material, are often needed in applications. We develop an approach to detecting the Berry phase by using a class of…
We will extend the concept of electron band Berry curvatures to superconducting materials. We show that this can be defined for the Bogoliubov-de Gennes equation describing the superconducting state in a periodic crystal. In addition, the…
The semiclassical quantization of cyclotron orbits for two-dimensional Bloch electrons in a coupled two band model with a particle-hole symmetric spectrum is considered. As concrete examples, we study graphene (both mono and bilayer) and…
Berry curvature fundamentally dictates the topological ground state, anomalous transport and optical properties of quantum materials. However, directly mapping its momentum-space distribution in real materials remains an outstanding…
The eigenvalues of a parameter-dependent Hamiltonian matrix form a band structure in parameter space. In such $N$-band systems, the quantum geometric tensor (QGT), consisting of the Berry curvature and quantum metric tensors, is usually…
We propose a general method by which experiments on ultracold gases can be used to determine the topological properties of the energy bands of optical lattices, as represented by the map of the Berry curvature across the Brillouin zone. The…
We develop a method for the calculation of ballistic transport from first principles. The multiple scattering screened Korringa-Kohn-Rostoker (KKR) method is combined with a Green's function formulation of the Landauer approach for the…