Related papers: Phase Space Wannier Functions in Electronic Struct…
In this paper, we Fourier transform the Wightman function concerning energy and angular momentum on the $S^{D-1}$ spatial slice in radial quantization in $D=2,3$ dimensions. In each case, we use the conformal Ward Identities to solve…
In the framework of the study of helium-like atomic systems possessing the collinear configuration, we propose a simple method for computing compact but very accurate wave functions describing the relevant $S$ state. It is worth noting that…
We describe a real-space approach to the calculation of the properties of an insulating crystal in an applied electric field, based on the iterative determination of the Wannier functions (WF's) of the occupied bands. It has been recently…
Using the finite simulation-cell homogeneous electron gas (HEG) as a model, we investigate the convergence of the correlation energy to the complete basis set (CBS) limit in methods utilising plane-wave wavefunction expansions. Simple…
We derived explicit expressions of symmetry operators on Wannier basis, and implemented these operators in WannSymm software. Based on this implementation, WannSymm can i) symmetrize the real-space Hamiltonian output from Wannier90 code,…
We review the Weyl-Wigner formulation of quantum mechanics in phase space. We discuss the concept of Narcowich-Wigner spectrum and use it to state necessary and sufficient conditions for a phase space function to be a Wigner distribution.…
Functionals of the meta-generalized gradient approximation (MGGA) are nowadays widely used in chemistry and solid-state physics for the simulation of electronic systems like molecules, solids, or surfaces. Due to their dependency on the…
We explore the manipulation in phase space of many-body wavefunctions that exhibit self-similar dynamics, under the application of sudden force and/or in the presence of a constant acceleration field. For this purpose, we work out a common…
The semiclassical Wigner function for a Bohr-quantized energy eigenstate is known to have a caustic along the corresponding classical closed phase space curve in the case of a single degree of freedom. Its Fourier transform, the…
A mechanism to modify the energy band structure is proposed by considering a chain of periodic scatterers forming a linear lattice around which an external cylindrical trapping potential is applied along the chain axis. When this trapping…
A rigorous microscopic theory for the description of quantum-transport phenomena in systems with open boundaries is proposed. We shall show that the application of the conventional Wigner-function formalism to this problem leads to…
We present Fourier-space based methods to calculate the electronic structure of wurtzite quantum dot systems with continuous alloy profiles. We incorporate spatially varying elastic and dielectric constants in strain and piezoelectric…
The momentum-space derivatives of Bloch wavefunctions are essential for studying quantum geometry and the equilibrium and response properties of solids. In practical first-principles calculations, these derivatives are obtained via Wannier…
Variational wave functions containing electronic pairing and suppressed charge fluctuations (i.e., projected BCS states) have been proposed as the paradigm for disordered magnetic systems (including spin liquids). Here we discuss the…
Using the phase-space formulation of quantum mechanics, we derive a four-component Wigner equation for a system composed of spin-1/2 fermions (typically, electrons) including the Zeeman effect and the spin-orbit coupling. This Wigner…
The paper introduces a simple quantum model to calculate in a general way allowed frequencies and energy levels of the anharmonic oscillator. The theoretical basis of the approach has been introduced in two early papers aimed to infer the…
We point out the connection between the problem of formulating quantum mechanics in phase space and projecting the motion of a quantum mechanical particle onto a particular Landau level. In particular, we show that lowest Landau level wave…
An intrinsic measure of the quality of a variational wave function is given by its overlap with the ground state of the system. We derive a general formula to compute this overlap when quantum dynamics in imaginary time is accessible. The…
This papers presents a formalism describing the dynamics of a quantum particle in a one-dimensional tilted time-dependent lattice. The description uses the Wannier-Stark states, which are localized in each site of the lattice and provides a…
We introduce a numerical method to simulate nonlinear open quantum dynamics of a particle in situations where its state undergoes significant expansion in phase space while generating small quantum features at the phase-space Planck scale.…