Related papers: Charge conserving approximation for excitation pro…
By studying the lowest excitations of an exactly solvable one-dimensional molecular model, we show that components of Kohn-Sham ensembles can be used to describe charge transfers. Furthermore, we compute the approximate excitation energies…
A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…
We study the conserved charge fluctuations, as quantified by the corresponding susceptibilities, in strongly interacting matter as motived by the quark-gluon plasma. Using the gauge-gravity correspondence approach, we study the patterns of…
Accurate predictions of charge excitation energies of molecules in the disordered condensed phase are central to the chemical reactivity, stability, and optoelectronic properties of molecules and critically depend on the specific…
The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in…
We describe a charge-conserving scatter-gather algorithm for particle-in-cell simulations on unstructured grids. Charge conservation is obtained from first principles, i.e., without the need for any post-processing or correction steps. This…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
Restricting the covariant gravitational phase spaces to the manifold of parametrized families of solutions, the mass, angular momenta, entropies, and electric charges can be calculated by a single and simple method. In this method, which…
Methods for estimating the correlation energy of molecules and other electronic systems are discussed based on the assumption that the correlation energy can be partitioned between atomic regions. In one method, the electron density is…
Strongly correlated electron systems are generally described by tight binding lattice Hamiltonians with strong local (on site) interactions, the most popular being the Hubbard model. Although the half filled Hubbard model can be simulated…
A model subspace configuration interaction method is developed to obtain chemically accurate electron correlations by diagonalising a very compact effective Hamiltonian of realistic molecule. The construction of the effective Hamiltonian is…
We study scattering of charge and spin excitations in a system of interacting electrons in one dimension. At low densities electrons form a one-dimensional Wigner crystal. To first approximation the charge excitations are the phonons in the…
A mobile Coulomb gas permeating a fixed background crystalline lattice of charged colloidal crystals is subject to an electrostatic-elastic coupling, which we study on the continuum level by introducing a minimal coupling between…
A simple field theory approach is developed to model the properties of charged, dielectric bodies and their associated counterions. This predictive theory is able to accurately describe the properties of systems (as compared to computer…
A modified $GW$ approximation to many - body systems is developed. The approximation has the same computational complexity as the traditional $GW$ approach, but uses a different truncation scheme. This scheme neglects high order connected…
We present a method to calculate the electronic charge density of periodic solids in the GW approximation, using the space-time method. We investigate for the examples of silicon and germanium to what extent the GW approximation is…
Charge density waves (CDW) are ubiquitous in the complex phase diagram of cuprate superconductors and exhibit both short- and long-range correlations. Using time-resolved resonant X-ray scattering, we investigate the photo-induced dynamics…
The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…
Systems of strongly correlated fermions on certain geometrically frustrated lattices at particular filling factors support excitations with fractional charges $\pm e/2$. We calculate quantum mechanical ground states, low--lying excitations…
The standard model for diffuse charge phenomena in colloid science, electrokinetics and biology is the Poisson-Boltzmann mean-field theory, which breaks down for multivalent ions and large surface charge densities due to electrostatic…