Related papers: Compact representation of one-particle wavefunctio…
Quantum computers promise to revolutionise electronic simulations by overcoming the exponential scaling of many-electron problems. While electronic wave functions can be represented using a product of fermionic unitary operators, shallow…
The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…
A construction of node-less atomic orbitals and energy-dependent, node-reduced partial waves is presented, that contains the full information of the atomic eigenstates and that allows to represent the scattering properties in a transparent…
In electronic structure theory, variational methods offer a valuable paradigm for approximating electronic ground states. However, for historical reasons, this principle is mostly restricted to model chemistries in pre-defined fixed basis…
By looking at quantum data compression in the second quantisation, we present a new model for the efficient generation and use of variable length codes. In this picture lossless data compression can be seen as the {\em minimum energy}…
A new approach to the geometrization of the electron theory is proposed. The particle wave function is represented by a geometric entity, i.e., Clifford number, with the translation rules possessing the structure of Dirac equation for any…
In this paper we use a unidirectional decomposition capable of furnishing localized wave pulses, with luminal and superluminal peak velocities, in exact form and totally free of backward components, which have been a chronic problem for…
Accurate parameter estimation of gravitational waves from coalescing compact binary sources is a key requirement for gravitational-wave astronomy. Evaluating the posterior probability density function of the binary's parameters (component…
Using the Wentzel-Kramers-Brillouin method, we derive a modified form of the Thomas-Fermi approximation to electron density. This new result enables us to calculate the details of the self-consistent ion cores, as well as the ionization…
Electron density prediction stands as a cornerstone challenge in molecular systems, pivotal for various applications such as understanding molecular interactions and conducting precise quantum mechanical calculations. However, the scaling…
Koopmans-compliant functionals provide an orbital-density-dependent framework for an accurate evaluation of spectral properties; they are obtained by imposing a generalized piecewise-linearity condition on the total energy of the system…
Potential energy surfaces of electron dynamics (ePES) are constructed from a model of localized electron wave packets (eWP) with non-orthogonal valence-bond (VB) spin coupling and applied to quantum dynamics simulations of high harmonic…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
We propose an alternative approach to the description and analysis of photoelectron angular distributions (PADs) resulting from isotropic samples in the case of few-photon absorption via electric fields of arbitrary polarization. As we…
Available laser technology is opening the possibility of testing QED experimentally in the so-called strong-field regime. This calls for developing theoretical tools to investigate strong-field QED processes in electromagnetic fields of…
We use a factorization technique and representation of canonical transformations to construct globally valid closed form expressions without singularities of semi-classical wave functions for arbitrary smooth potentials over a…
From a simplified version of the mathematical structure of the strong coupling limit of the exact exchange-correlation functional, we construct an approximation for the electronic repulsion energy at physical coupling strength, which is…
Structure factors obtained from diffraction experiments are one of the most important quantities for characterizing the electronic and structural properties of materials. Methods for calculating this quantity from plane-wave density…
Unconstrained partial-wave amplitudes obtained at discrete energies from fits to complete sets of eight independent observables which are required to uniquely reconstruct reaction amplitudes do not vary smoothly with energy, and are in…