Related papers: Fast, efficient, and accurate dielectric screening…
Coulomb interaction, following an inverse-square force-law, quantifies the amount of force between two stationary and electrically charged particles. The long-range nature of Coulomb interactions poses a major challenge to molecular…
Here we describe an approach for simulating electronic structure on quantum computers with significantly lower asymptotic complexity than prior work. The approach uses a real-space first-quantised representation of the molecular Hamiltonian…
We propose a simple many-body based screening mixing strategy to considerably enhance the performance of the Bethe-Salpeter (BS) approach for prediction of excitation energies of molecular systems. This strategy enables us to nearly…
The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…
This review discusses how low-energy, valence excitations created by swift electrons can render information on the optical response of structured materials with unmatched spatial resolution. Electron microscopes are capable of focusing…
In the hot, dense plasma of solar and stellar interiors, Coulomb potentials are screened, resulting in increased nuclear reaction rates. Although Salpeter's approximation for static screening is widely accepted and used in stellar modeling,…
In this work we include electron-electron interaction beyond Hartree-Fock level in our non-equilibrium Green's function approach by a crude form of GW through the Single Plasmon Pole Approximation. This is achieved by treating all…
We describe a variational procedure for calculating the energy of an electron gas in which the long-range Coulomb interaction is truncated by the screening effect of a nearby metallic gate. We use this procedure to compute the quantum…
A new estimator for three-center two-particle Coulomb integrals is presented. Our estimator is exact for some classes of integrals and is much more efficient than the standard Schwartz counterpart due to the proper account of distance…
We derive a widely-applicable first principles approach for determining two-body, static effective interactions for low-energy Hamiltonians with quantitative accuracy. The algebraic construction rigorously conserves all instantaneous…
We give a summary of recent progress in the field of electronic structure calculations for materials with strong electronic Coulomb correlations. The discussion focuses on developments beyond the by now well established combination of…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…
The random phase approximation (RPA) systematically overestimates the magnitude of the correlation energy and generally underestimates cohesive energies. This originates in part from the complete lack of exchange terms, which would…
We calculate the screened electron-electron interaction for the charge-disproportionated insulator CaFeO$_3$ using the constrained random-phase approximation (cRPA). While in many correlated materials, the formation of a Mott-insulating…
We derive formulas for the Coulomb matrix within the full-potential linearized augmented-plane-wave (FLAPW) method. The Coulomb matrix is a central ingredient in implementations of many-body perturbation theory, such as the Hartree-Fock and…
Despite rapid progress in the development of quantum algorithms in quantum computing as well as numerical simulation methods in classical computing for atomic and molecular applications, no systematic and comprehensive electronic structure…
A variational approach is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic energy containing monomer-monomer force constants…
Density functional methods were developed, in which the Coulomb electron-electron interaction is split into a long- and a short-range part. In such methods, one term is calculated using traditional density functional approximations, like…
Building on a beyond-GW many-body framework that incorporates higher-order vertex effects in the self-energy -- giving rise to T-matrix and second-order exchange contributions -- this approach is extended to now include the vertex derived…
Charged-defect calculation using a periodic supercell is a significant class of problems in solid state physics. However, the finite supercell size induces an undesirable long-range image charge Coulomb interaction. Although a variety of…