Related papers: The $\textit{u}$-series: A separable decomposition…
Fragmentation dynamics in the Coulomb explosion of hydrocarbons, specifically methane, ethane, propane, and butane, are investigated using time dependent density functional theory (TDDFT) simulations. The goal of this work is to elucidate…
Recent work has deployed linear combinations of unitaries techniques to reduce the cost of fault-tolerant quantum simulations of correlated electron models. Here, we show that one can sometimes improve upon those results with optimized…
A novel method was developed for the extraction of short emission times of light particles from the projectile-like fragments in peripheral deep-inelastic collisions in the Fermi energy domain. We have taken an advantage of the fact that in…
Exact calculation of electronic properties of molecules is a fundamental step for intelligent and rational compounds and materials design. The intrinsically graph-like and non-vectorial nature of molecular data generates a unique and…
A unified treatment for fast and spectrally accurate evaluation of electrostatic potentials subject to periodic boundary conditions in any or none of the three spatial dimensions is presented. Ewald decomposition is used to split the…
Stable computational algorithms for the approximate solution of the Cauchy problem for nonstationary problems are based on implicit time approximations. Computational costs for boundary value problems for systems of coupled multidimensional…
We present a novel numerical method for solving the elliptic partial differential equation problem for the electrostatic potential with piecewise constant conductivity. We employ an integral equation approach for which we derive a system of…
We present a generalization of the Fefferman-de la Llave decomposition of the Coulomb potential to quite arbitrary radial functions $V$ on $R^n$ going to zero at infinity. This generalized decomposition can be used to extend previous…
Transition to temporal resolution on the order of 1 ps or less raises a number of questions associated with estimation of the accuracy of the dynamic parameters based on the analysis of time-dependent scattering intensity. The use of…
In this paper, an alternative method to range-separated linear-response time-dependent density-functional theory and perturbation theory is proposed to improve the estimation of the energies of a physical system from the energies of a…
We study the equilibrium statistical mechanics of classical two-dimensional Coulomb systems living on a pseudosphere (an infinite surface of constant negative curvature). The Coulomb potential created by one point charge exists and goes to…
Dynamical decoupling is a long-established and effective way to suppress unwanted interactions in qubit systems, enabling advances in fields ranging from quantum metrology to quantum computing. For general qudit systems, however, comparable…
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…
Herein, we introduce a strategy to decompose an arbitrary square matrix into a linear combination of non-unitaries (LCNU) where each non-unitary term is embedded into a unitary matrix. The result is a linear combination of unitaries (LCU)…
The focus of this work is to create benchmark simulations of decay rates to statistical equilibrium in transport plasma models for Coulomb particle interactions given by a coupled Vlasov-Poisson Fokker-Planck-Landau equation, as well as…
A simple approximate expression in real and reciprocal spaces is given for the static exchange-correlation kernel of a uniform electron gas interacting with the long-range part only of the Coulomb interaction. This expression interpolates…
We present a technique to efficiently compute long-range interactions in systems with periodic boundary conditions. We extend the well-known Ewald method by using a linear combination of screening Gaussian charge distributions instead of…
The predictive accuracy of popular extensions to density-functional theory (DFT) such as DFT+U and DFT plus dynamical mean-field theory (DFT+DMFT) hinges on using realistic values for the screened Coulomb interaction U. Here, we present a…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
Theoretical estimates for the cutoff errors in the Ewald summation method for dipolar systems are derived. Absolute errors in the total energy, forces and torques, both for the real and reciprocal space parts, are considered. The…