Related papers: Embedding methods for large-scale surface calculat…
At present, many laboratories are performing experiments to simulate theoretical models of strongly correlated systems using cold atoms in optical lattices, a program referred to as "Quantum Simulation". It is hoped that these experiments…
A numerical method using implicit surface representations is proposed to solve the linearized Poisson-Boltzmann equations that arise in mathematical models for the electrostatics of molecules in solvent. The proposed method used an implicit…
We have developed a new embedding method for solving scalar hyperbolic conservation laws on surfaces. The approach represents the interface implicitly by a signed distance function following the typical level set method and some embedding…
We present an efficient post-processing method for calculating the electronic structure of nanosystems based on the divide-and-conquer approach to density functional theory (DC-DFT), in which a system is divided into subsystems whose…
In this article we consider the widely used immersed finite element method (IFEM), in both explicit and implicit form, and its relationship to our more recent one-field fictitious domain method (FDM). We review and extend the formulation of…
Predictive simulation of surface chemistry is of paramount importance for progress in fields from catalysis to electrochemistry and clean energy generation. Ab-initio quantum many-body methods should be offering deep insights into these…
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…
One of the most powerful strategies to address properties of real many-body systems is to incorporate data obtained for models, for example, to use data of the homogeneous electron gas in order to build the Local Density Approximation for…
We introduce a general, variational scheme applied to Kohn-Sham density functional theory that allows for partitioning of the ground-state density matrix into distinct spectral domains, each of which spanned by an independent diagonal…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
The evaluation of the electrostatic potential is fundamental to the study of condensed phase systems. We discuss the calculation of the relevant lattice summations by Ewald-type techniques. A model charge density is introduced, that cancels…
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…
In this work we introduce a novel subsystem-based electronic structure embedding method that combines the projection-based block-orthogonalized Manby-Miller embedding (BOMME) with the density-based Frozen Density Embedding (FDE) methods.…
We present a general embedding theory of electronic excitations of a relatively small, localized system in contact with an extended, chemically complex environment. We demonstrate how to include the screening response of the environment…
Quantum computers can accurately compute ground state energies using phase estimation, but this requires a guiding state that has significant overlap with the true ground state. For large molecules and extended materials, it becomes…
In this paper, we analyze the embedding cell method, an algorithm which has been developed for the numerical homogenization of metal-ceramic composite materials. We show the convergence of the iteration scheme of this algorithm and the…
We present a method which enables solid-state density functional theory calculations to be applied to systems of almost unlimited size. Computations of physical effects up to the micron length scale but which nevertheless depend on the…
Despite the recent progress in quantum computational algorithms for chemistry, there is a dearth of quantum computational simulations focused on material science applications, especially for the energy sector, where next generation sorbing…
We introduce a model description of femtosecond laser induced desorption at surfaces. The substrate part of the system is taken into account as a (possibly semi-infinite) linear chain. Here, being especially interested in the early stages…
We report an investigation of the suitability of quantum embedding for modeling the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of chloride…