Related papers: Charge transfer excitations with range separated f…
We revisit the image charge method for the Green's function problem of the Poisson-Boltzmann equation for a dielectric sphere immersed in ionic solutions. Using finite Mellin transformation, we represent the reaction potential due to a…
Slater basis functions have desirable properties that can improve electronic structure simulations, but improved numerical integration methods are needed. This work builds upon the SlaterGPU library for evaluation of Hamiltonian matrix…
The Poincare invariant coupled-channel formalism for two-particle systems interacting via one-particle exchange, which has been developed and applied to vector mesons in Ref. [1] is applied to axial vector mesons. We thereby extend the…
We present an Effective Field Theory (EFT) formalism which describes the dynamics of non-relativistic extended objects coupled to gravity. The formalism is relevant to understanding the gravitational radiation power spectra emitted by…
We evaluate the accuracy of electron densities and quasiparticle energy gaps given by hybrid functionals by directly comparing these to the exact quantities obtained from solving the many-electron Schrodinger equation. We determine the…
We present a practical approach to treat static and dynamical correlation accurately in large multi-configurational systems. The static correlation is accounted for using the spin-flip approach which is well known for capturing static…
We construct the stress-energy tensor correlation functions in probabilistic Liouville Conformal Field Theory (LCFT) on the two-dimensional sphere by studying the variation of the LCFT correlation functions with respect to a smooth…
The quark mass function is computed both by solving the quark propagator Dyson-Schwinger equation and from lattice simulations implementing overlap and Domain-Wall fermion actions for valence and sea quarks, respectively. The results are…
We consider the expansion of wave packets governed by the free Schr\"odinger equation. This seemingly simple task plays an important role in simulations of various quantum experiments and in particular in the field of matter-wave…
A new method is presented for solving Poisson's equation inside an open-ended rectangular pipe. The method uses Fast Fourier Transforms (FFTs) to perform mixed convolutions and correlations of the charge density with the Green function.…
We construct a meta-generalized-gradient approximation which properly balances the nonlocality contributions to the exchange and correlation at the semilocal level. This non-empirical functional shows good accuracy for a broad palette of…
We discuss an efficient scheme for obtaining spin-polarized quasi-particle excitation energies within the general framework of the density functional theory (DFT). Our approach is to correct the DFT eigenvalues via the electrostatic energy…
We use the Nonequilibrium Green's Function (NEGF) method to perform real-time simulations of the ultrafast electron dynamics of photoexcited donor-C60 complexes modeled by a Pariser-Parr-Pople Hamiltonian. The NEGF results are compared to…
An efficient algorithm for calculating radiative transfer on massively parallel computers using domain decomposition is presented. The integral formulation of the transfer equation is used to divide the problem into a local but…
Previous work on the physical content of exchange correlation functionals that depend on both charge and spin densities is extended to elemental transition metals and a wider range of perovskite transition metal oxides. A comparison of…
A distributed inference scheme which uses bounded transmission functions over a Gaussian multiple access channel is considered. When the sensor measurements are decreasingly reliable as a function of the sensor index, the conditions on the…
We generalize the interpolative separable density fitting (ISDF) method, used for compressing the four-index electron repulsion integral (ERI) tensor, to incorporate adaptive real space grids for potentially highly localized single-particle…
The Fermi-L\"owdin orbital (FLO) approach to the Perdew-Zunger self-interaction correction (PZ-SIC) to density functional theory (DFT) is described and an improved approach to the problem of optimizing the Fermi-orbitals in order to…
Interval approaches for the reachability analysis of initial value problems for sets of classical ordinary differential equations have been investigated and implemented by many researchers during the last decades. However, there exist…
The global macroscopic behaviour of a dynamical system is encoded in the eigenfunctions of a certain transfer operator associated to it. For systems with low dimensional long term dynamics, efficient techniques exist for a numerical…