Related papers: Compact representation of one-particle wavefunctio…

We present a local representation of the electronic dielectric response function, based on a spatial partition of the dielectric response into contributions from each Wannier function using a generalized density functional perturbation…

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…

Functionals that strive to correct for such self-interaction errors, such as those obtained by imposing the Perdew-Zunger self-interaction correction or the generalized Koopmans' condition, become orbital dependent or orbital-density…

Thanks to the nearsightedness principle, the low-energy electronic structure of solids can be represented by localized states such as the Wannier functions. Wannier functions are actively being applied to a wide range of phenomena in…

We propose an efficient reduced-order technique for electronic structure calculations of semiconductor nanostructures, suited for inclusion in full-band quantum transport simulators. The model is based on the linear combination of bulk…

We consider the applicability of phase space Wannier functions" to electronic structure calculations. These generalized Wannier functions are analogous to localized plane waves and constitute a complete, orthonormal set which is…

In practical implementations of density-functional theory, the only term where an orbital description is needed is the kinetic one. Even this term in principle depends on the density only, but its explicit form is unknown. We provide a…

We present an ab initio inelastic quantum transport approach based on maximally localized Wannier functions. Electronic-structure properties are calculated with density-functional theory in a planewave basis, and electron-vibration coupling…

We develop a new envelope-function formalism to describe electrons in slowly-varying inhomogeneously strained semiconductor crystals. A coordinate transformation is used to map a deformed crystal back to geometrically undeformed structure…

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…

Electronic structure calculations for solids based on many-electron wavefunctions have been hampered by the argument that for large electron numbers wavefunctions are not a legitimate scientific concept, because they face an exponential…

We describe a method to calculate the electronic properties of an insulator under an applied electric field. It is based on the minimization of an electric enthalpy functional with respect to the orbitals, which behave as Wannier functions…

To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit…

We describe a real-space approach to the calculation of the properties of an insulating crystal in an applied electric field, based on the iterative determination of the Wannier functions (WF's) of the occupied bands. It has been recently…

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…

Wannier functions provide a localized representation of spectral subspaces of periodic Hamiltonians, and play an important role for interpreting and accelerating Hartree-Fock and Kohn-Sham density functional theory calculations in quantum…

The energy minimization involved in density functional calculations of electronic systems can be carried out using an exponential transformation that preserves the orthonormality of the orbitals. The energy of the system is then represented…

The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…

In the framework of the study of helium-like atomic systems possessing the collinear configuration, we propose a simple method for computing compact but very accurate wave functions describing the relevant $S$ state. It is worth noting that…

We present an approach to classical polarimetry that requires no moving parts, is compact and robust, and that encodes the complete polarization information on a single data frame, accomplished by replacing the rotation of components such…