Related papers: Wavefunctions for large systems as basis for elect…
New method for ab initio calculations of the properties of large size system based on phase-amplitude functional is presented. It is shown that Schrodinger equation for many electrons complex system including large size molecules, or…
We present a wavefunction-based approach to correlated ab initio calculations on crystalline insulators of infinite extent. It uses the representation of the occupied and the unoccupied (virtual) single-particle states of the infinite solid…
Nowadays pseudopotential density-functional theory calculations constitute the standard approach to tackle solid-state electronic problems. These rely on distributed pseudopotential tables that were built from all-electron atomic…
Quantum mechanical many-electron calculations can predict properties of atoms, molecules and even complex materials. The employed computational methods play a quintessential role in many scientifically and technologically relevant research…
Electronic structure codes usually allow to calculate the work function as a part of the theoretical description of surfaces and processes such as adsorption thereon. This requires a proper calculation of the electrostatic potential in all…
The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-functional approximations are variational. Construction via…
We justify and evaluate backflow-threebody wavefunctions for a two component system of electrons and protons. Based on the generalized Feynman-Kacs formula, many-body perturbation theory, and band structure calculations, we analyze the use…
Accurate wave-function descriptions of pristine and defected solids remain challenging due to the simultaneous presence of finite-size, basis-set, and correlation errors. While embedding techniques alleviate finite-size effects and…
We review basic computational techniques for simulations of various magnetic properties of solids. Several applications to compute magnetic anisotropy energy, spin wave spectra, magnetic susceptibilities and temperature dependent…
In this letter we investigate the common procedure in which any wave function is expanded into a series of eigenfunctions. It is shown that as far as dynamical systems are concerned the expanding procedure involves various mathematical and…
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…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
Solid state physics deals with systems composed of atoms with strongly bound electrons. The tunneling probability of each electron is determined by interactions that typically extend to neighboring sites, as their corresponding wave…
We introduce a functional of the local spectral electron density which can be used to to compute the total energy and the local spectral function of strongly-correlated materials. We illustrate the applicability of the method by using as an…
In this perspective, the various measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We then focus on a more traditional metric based on dominant…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell…
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…
We present a method which computes many-electron energies and eigenfunctions by a full configuration interaction which uses a basis of atomistic tight-binding wave functions. This approach captures electron correlation as well as atomistic…
We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared…