Related papers: Compact representation of one-particle wavefunctio…
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…
The last several decades have seen significant advances in the theoretical modeling of materials within the fields of solid-state physics and materials science, but many methods commonly applied to this problem struggle to capture strong…
We provide a simple scheme for predicting the electronic structure of van-der-Waals bound systems, based on the mere knowledge of the electronic structure of the subunits. We demonstrate this with the example of nano-peapods, consisting of…
Wannier functions that are maximally localized help in understanding many properties of crystalline materials. In the absence of topological obstructions, they are at least exponentially localized. In some cases such as flat-band…
We introduce a highly-parallelizable architecture for estimating parameters of compact binary coalescence using gravitational-wave data and waveform models. Using a spherical harmonic mode decomposition, the waveform is expressed as a sum…
The accuracy of a single s-orbital representation of Cu towards enabling multi-thousand atom ab initio calculations of electronic structure is evaluated in this work. If an electrostatic compensation charge of approximately 0.3 electrons…
We give exact formulae for a wide family of complexity measures that capture the organization of hidden nonlinear processes. The spectral decomposition of operator-valued functions leads to closed-form expressions involving the full…
We discuss a method for determining the optimally-localized set of generalized Wannier functions associated with a set of Bloch bands in a crystalline solid. By ``generalized Wannier functions'' we mean a set of localized orthonormal…
As the study of three-hadron physics from lattice QCD matures, it is necessary to develop proper analysis tools in order to reliably study a variety of phenomena, including resonance spectroscopy and nuclear structure. Reconstructing the…
We present the Unit Region Encoding of floorplans, which is a unified and compact geometry-aware encoding representation for various applications, ranging from interior space planning, floorplan metric learning to floorplan generation…
We derive an analytical expression for the scattering of a scalar wave from a perfectly conducting self-affine one dimensional surface in the framework of the Kirchhoff approximation. We show that most of the results can be recovered via a…
Our paper [Phys. Rev. A 93, 052512 (2016)], proposing a novel form of single determinant wave function that admits non-idempotent 1-electron density matrices, has recently received a Comment [Phys. Rev. A ??, 0????? (2017)] suggesting a…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…
The wave function of a composite system is defined in relativity on a space-time surface. In the explicitly covariant light-front dynamics, reviewed in the present article, the wave functions are defined on the plane $\omega \cd x=0$, where…
We generalize the treatment of the electronic spin degrees of freedom in density functional calculations to the case where the spin vector variables employed in the definition of the energy functional can vary in any direction in space. The…
Kinetic energy functionals of the electronic density are used to model large systems in the context of density functional theory, without the need to obtain electronic wavefunctions. We discuss the problems associated with the application…
While analytic calculations may give access to complex-valued electromagnetic field data which allow trivial access to envelope and phase information, the majority of numeric codes uses a real-valued represantation. This typically increases…
In this work we investigate the Wigner localization of two interacting electrons at very low density in two and three dimensions using the exact diagonalization of the many-body Hamiltonian. We use our recently developed method based on…
Deep neural networks have become a highly accurate and powerful wavefunction ansatz in combination with variational Monte Carlo methods for solving the electronic Schr\"odinger equation. However, despite their success and favorable scaling,…
Molecular electronic spectra can be represented in the time domain as auto-correlation functions of the initial vibrational wavepacket. We present a derivation of the harmonic vibrational auto-correlation function that is valid for both…