相关论文: qeirreps: an open-source program for Quantum ESPRE…
We present IrRep - a Python code that calculates the symmetry eigenvalues of electronic Bloch states in crystalline solids and the irreducible representations under which they transform. As input it receives bandstructures computed with…
Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and…
An exact analytical expression is derived for Bloch states in three dimensions, based on the only assumption that the electronic wavefunction can be expanded in terms of Gaussian type orbitals. The resulting expression features…
Extracting the complete quantum geometric and topological character of Bloch wavefunctions from experiments remains a challenge in condensed matter physics. Here, we resolve this by introducing the "wavefunction form factor" (WFF) matrix, a…
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory,…
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…
We present Quantum Unfolding, a Fortran90 program for unfolding first-principles electronic energy bands. It unfolds energy bands accurately by handling the Fourier components of Bloch wavefunctions, which are reconstructed from Wannier…
We present an open-source program irvsp, to compute irreducible representations of electronic states for all 230 space groups with an interface to the Vienna ab-initio Simulation Package. This code is fed with plane-wave-based wavefunctions…
Quantum geometry of Bloch wavefunctions has gained considerable interest with the discovery of moir\'e materials that exhibit bands flattened by quantum interference. The quantum metric, the symmetric part of the quantum geometric tensor,…
In this article, we provide a pedagogical review of the theory of topological quantum chemistry and topological crystalline insulators. We begin with an overview of the properties of crystal symmetry groups in position and momentum space.…
The link between chemical orbitals described by local degrees of freedom and band theory, which is defined in momentum space, was proposed by Zak several decades ago for spinless systems with and without time-reversal in his theory of…
The irreducible representation of band structure is important for physical properties. Based on phonopy and recently developed SpaceGroupIrep package, we developed a package PhononIrep, which can get the band irreducible representation for…
The calculation of (co)irreducible representations of energy bands at high-symmetry points (HSPs) is essential for high-throughput research on topological materials based on symmetry-indicators or topological quantum chemistry. However,…
In this paper electron-impurity scattering coefficient of Bloch waves for one dimensional Dirac comb potential is used for calculation of temperature dependence of resistivity within kinetic theory. We restrict ourselves by scattering on…
Analytic representation formulas and power series are developed to describe the band structure inside periodic elastic crystals made from high contrast inclusions. We use source free modes associated with structural spectra to represent the…
Orbital magnetization, a key property arising from the orbital motion of electrons, plays a crucial role in determining the magnetic behavior of molecules and solids. Despite its straightforward calculation in finite systems, the…
We study the quadratic invariants of the elasticity tensor in the framework of its unique irreducible decomposition. The key point is that this decomposition generates the direct sum reduction of the elasticity tensor space. The…
Bootstrap methods, initially developed for solving statistical and quantum field theories, have recently been shown to capture the discrete spectrum of quantum mechanical problems, such as the single particle Schr\"odinger equation with an…
We have developed a Mathematica program package SpaceGroupIrep which is a database and tool set for irreducible representations (IRs) of space group in BC convention, i.e. the convention used in the famous book "The mathematical theory of…
Koopmans-compliant functionals provide an orbital-density-dependent framework for an accurate evaluation of spectral properties; they are obtained by imposing a generalized piecewise-linearity condition on the total energy of the system…