Related papers: Higher dimensional Wannier functions of multi-para…
We present an automatic, high-order accurate, and adaptive Brillouin zone integration algorithm for the calculation of the optical conductivity with a non-zero but small broadening factor $\eta$, focusing on the case in which a Hamiltonian…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
Quadratic Wiener functionals are investigated systematically through transformations of order one on the Wiener space with the help of Malliavin calculus. The bi-directional relationship between quadratic Wiener functionals and…
Hagedorn functions are carefully constructed generalizations of Hermite functions to the setting of many-dimensional squeezed and coupled harmonic systems. Wavepackets formed by superpositions of Hagedorn functions have been successfully…
In the string melting version of a multiphase transport model, the hadronization algorithm has been improved by favoring parton combinations close in not only coordinate space but also momentum space. Formation probabilities of mesons,…
A procedure to construct symmetry-adapted Wannier functions in the framework of the maximally-localized Wannier function approach[Marzari and Vanderbilt, Phys. Rev. B \textbf{56}, 12847 (1997); Souza, Marzari, and Vanderbilt, \textit{ibid.}…
Variational (Rayleigh-Ritz) methods are applied to local quantum field theory. For scalar theories the wave functional is parametrized in the form of a superposition of Gaussians and the expectation value of the Hamiltonian is expressed in…
We describe and implement a first-principles algorithm based on maximally-localized Wannier functions for calculating the shift-current response of piezoelectric crystals in the independent-particle approximation. The proposed algorithm…
We combine the fully anisotropic Migdal-Eliashberg theory with electron-phonon interpolation based on maximally-localized Wannier functions, in order to perform reliable and highly accurate calculations of the anisotropic…
The Hubbard model is investigated in the framework of lattice density functional theory (LDFT). The single-particle density matrix $\gamma_{ij}$ with respect the lattice sites is considered as the basic variable of the many-body problem. A…
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schr\"odinger equation are at the heart of computational materials science. In that respect the coupled cluster hierarchy of methods plays a…
The authors present a generic framework for the parameter optimization of additive manufacturing (AM) processes, one tailored to a high-throughput experimental methodology (HTEM). Given the large number of parameters, which impact the…
The capabilities of the functional-analytic and of the functional-integral approach for the construction of the Hamiltonian as a self-adjoint operator on Hilbert space are compared in the context of non-relativistic quantum mechanics.…
We show that an optimized projection functions method can automatically construct maximally localized Wannier functions even for bands with nontrivial topology. We demonstrate this method on a tight-binding model of a two-dimensional…
The analysis of Fourier-transformed scanning-tunneling-microscopy (STM) images with subatomic resolution is a common tool for studying properties of quasiparticle excitations in strongly correlated materials. While Fourier amplitudes are…
An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously…
Given an n-dimensional natural Hamiltonian L on a Riemannian or pseudo-Riemannian manifold, we call "extension" of L the n+1 dimensional Hamiltonian $H=\frac 12 p_u^2+\alpha(u)L+\beta(u)$ with new canonically conjugated coordinates…
We have developed a linear scaling algorithm for calculating maximally-localized Wannier functions (MLWFs) using atomic orbital basis. An O(N) ground state calculation is carried out to get the density matrix (DM). Through a projection of…
This paper extends earlier work on the definition of Wannier functions for Bloch electrons in a magnetic field. Extensions to irrational as well as rational magnetic fields are defined, and their properties investigated. The results are…
Background: To describe shape fluctuations associated with large-amplitude collective motion in the quadrupole degrees of freedom, the five-dimensional collective Hamiltonian (5DCH) has been widely used. The inertial functions in the 5DCH…