Related papers: Phase Space Wannier Functions in Electronic Struct…
We formulate the calculation of the ground-state wavefunction and energy of a system of strongly correlated electrons in terms of scattering matrices. A hierarchy of approximations is introduced which results in an incremental expansion of…
Position scaling-eigenfunctions are generated by transforming compactly supported orthonormal scaling functions and utilized for faster alternatives to maximally localized Wannier functions (MLWFs). The position scaling-eigenfunctions are…
Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…
At short distances, energy eigenfunctions of chaotic systems have spatial correlations that are well described by assuming a microcanonical density in phase space for the corresponding Wigner function. However, this is not correct on large…
We construct a reference database of materials properties calculated using density-functional theory in the local or generalized-gradient approximation, and an all-electron or a projector augmented-wave (PAW) formulation, for verification…
Time-symmetric quantum mechanics can be described in the usual Weyl--Wigner--Moyal formalism (WWM) by using the properties of the Wigner distribution, and its generalization, the cross-Wigner distribution. The use of the latter makes clear…
We measure spectra, spatial correlation functions and probability density functions (PDFs) for waves amplitudes for generalized one-dimensional nonlinear Schrodinger (NLS) equation of focusing type with saturated nonlinearity. All…
Quantum simulation of materials is a promising application area of quantum computers. To practically realize this promise, we must reduce quantum resources while maintaining accuracy. In electronic structure calculations on classical…
Smoothed Wigner transforms have been used in signal processing, as a regularized version of the Wigner transform, and have been proposed as an alternative to it in the homogenization and / or semiclassical limits of wave equations. We…
Orthonormal bases serve as a powerful mathematical tool in theoretical and experimental optics. However, producing arbitrary optical fields in real-world experiments is limited by the hardware, which in many cases involves a phase-only…
The structure function is a useful quantity to characterize wavefront distortions. We derive expressions for the structure functions of the averaged wavefront phase and slopes. The expressions are valid within the inertial range of…
Incommensurate structures arise from stacking single layers of low-dimensional materials on top of one another with misalignment such as an in-plane twist in orientation. While these structures are of significant physical interest, they…
We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme…
We present an ab-initio density-functional-theory approach for calculating electron-phonon interactions within the projector augmented-wave method. The required electron-phonon matrix elements are defined as the second derivative of the…
We extend the Wigner-Weyl-Moyal phase-space formulation of quantum mechanics to general curved configuration spaces. The underlying phase space is based on the chosen coordinates of the manifold and their canonically conjugate momenta. The…
We perform electronic structure calculations for a set of molecules with degenerate spin-dependent ground states ($^3$CH$_2$, $^2$CH$_3^{\bullet}$, $^3$O$_2$) going beyond the Born-Oppenheimer approximation and accounting for nuclear…
An infinite sequence of potential well functions is considered. A trial wavefunction is used with the Schr$\ddot{\text{o}}$dinger equation to obtain an approximate ground state energy for each potential well function. We obtain an…
Formal connections between the spin density matrix and the Wigner function for spin-1/2 particles forming a relativistic gas are explored to determine their general structures. They suggest that the commonly used form of the local…
We present a computational scheme to study spin excitations in magnetic materials from first principles. The central quantity is the transverse spin susceptibility, from which the complete excitation spectrum, including single-particle…
This article introduces an effective generalization of the polar flavor of the Fourier Theorem based on a new method of analysis. Under the premises of the new theory an ample class of functions become viable as bases, with the further…