Related papers: Variational formulation for Wannier functions with…
Based on ab initio software packages using nonorthogonal localized orbitals, we develop a general scheme of calculating response functions. We test the performance of this method by calculating nonlinear optical responses of materials, like…
We present a technique for partitioning the total energy from a semi-local density functional theory calculation into contributions from individual electronic states in a localized Wannier basis. We use our technique to reveal the key role…
The theory for the generation of Wannier functions within the generalized Pipek--Mezey approach [Lehtola, S.; J\'onsson, H. J. Chem. Theory Comput. 2014, 10, 642] is presented and an implementation thereof is described. Results are…
The WS time delay matrix relates a lossless and reciprocal system's scattering matrix to its frequency derivative, and enables the synthesis of modes that experience well-defined group delays when interacting with the system. The elements…
We present a code-independent compact representation of one-electron wavefunctions and other volumetric data (electron density, electrostatic potential, etc.) produced by electronic-structure calculations. The compactness of the…
Wave function collapse models are considered as the modified theories of standard quantum mechanics at the macroscopic level. By introducing nonlinear stochastic terms in the Schr\"odinger equation, these models make predictions,…
In this article new bounds on weighted p-norms of ambiguity functions and Wigner functions are derived. Such norms occur frequently in several areas of physics and engineering. In pulse optimization for Weyl--Heisenberg signaling in…
We discuss a maximally localized Wannier function approach for constructing lattice models from first-principles electronic structure calculations, where the effective Coulomb interactions are calculated in the constrained…
Nonlocal modeling has drawn more and more attention and becomes steadily more powerful in scientific computing. In this paper, we demonstrate the superiority of a first-principle nonlocal model -- Wigner function -- in treating singular…
A standard method to obtain information on a quantum state is to measure marginal distributions along many different axes in phase space, which forms a basis of quantum state tomography. We theoretically propose and experimentally…
To obtain a local description from highly accurate density functional theory codes that are based on modified plane wave bases, a transformation to a local orthonormal Wannier function basis is required. In order to do so while enforcing…
Transition metal dichalcogenide materials $MX_2 (M=Mo,W;X=S,Se)$ are being thoroughly studied due to their novel two-dimensional structure, that is associated with exceptional optical and transport properties. From a computational point of…
In this work, we investigate conditions which ensure the existence of an exponentially localized Wannier basis for a given periodic hamiltonian. We extend previous results in [Pan07] to include periodic zero flux magnetic fields which is…
Koopmans spectral functionals aim to describe simultaneously ground state properties and charged excitations of atoms, molecules, nanostructures and periodic crystals. This is achieved by augmenting standard density functionals with simple…
The method used earlier for analysis of correlated nanoscopic systems is extended to infinite (periodic) s-band like systems described by the Hubbard model and its extensions. The optimized single-particle wave functions contained in the…
In systems undergoing localization-delocalization quantum phase transitions due to disorder or monitoring, there is a crucial need for robust methods capable of distinguishing phases and uncovering their intrinsic properties. In this work,…
Recent studies have theoretically investigated the atomic excitation and ionization induced by the dark matter (DM)-nucleus scattering, and it is found that the suddenly recoiled atom is much more likely to excite or lose its electrons than…
We introduce a general, variational scheme applied to Kohn-Sham density functional theory that allows for partitioning of the ground-state density matrix into distinct spectral domains, each of which spanned by an independent diagonal…
Within this paper we outline a method able to generate truly minimal basis sets which describe either a group of bands, a band, or even just the occupied part of a band accurately. These basis sets are the so-called NMTOs, Muffin Tin…
The systematic underestimation of band gaps is one of the most fundamental challenges in semilocal density functional theory (DFT). In addition to hindering the application of DFT to predicting electronic properties, the band gap problem is…