Related papers: The $\textit{u}$-series: A separable decomposition…
Compact lattice Quantum Electrodynamics is a complex quantum field theory with dynamical gauge and matter fields and it has similarities with Quantum Chromodynamics, in particular asymptotic freedom and confinement. We consider a…
Utilizing the integral expression of Coulomb's Law to determine the electric potential from a continuous charge distribution is a canonical exercise in Electricity and Magnetism (E&M). In this study, we use both think-aloud interviews and…
We outline a partial-fractions decomposition method for determining the one-particle spectral function and single-particle density of states of a correlated electronic system on a finite lattice in the non self-consistent T-matrix…
Multiscale and inhomogeneous molecular systems are challenging topics in the field of molecular simulation. In particular, modeling biological systems in the context of multiscale simulations and exploring material properties are driving a…
We develop a computational method for modeling electrostatic interactions of arbitrarily-shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion…
We derive distance-dependent estimators for two-center and three-center electron repulsion integrals over a short-range Coulomb potential, $\textrm{erfc}(\omega r_{12})/r_{12}$. These estimators are much tighter than one based on the…
In organic photovoltaics, charges can separate efficiently even if their Coulomb attraction is an order of magnitude greater than the available thermal energy. Delocalization has been suggested to explain this fact, because it could…
A recent work considered quantum simulation of Quantum Electrodynamics on a lattice in the Coulomb gauge with gauge degrees of freedom represented in the occupation basis in momentum space. Here we consider the more efficient representation…
A new method to examine the time scale of particle emission from hot nuclei is explored. Excited projectile-like and target-like fragments decay as they separate following a peripheral heavy-ion collision. Their mutual Coulomb influence…
The introduction of the infinite boundary terms and the pairwise interactions [J. Chem. Theory Comput., 10, 5254, (2014)] enables a physically intuitive approach for deriving electrostatic energy and pressure for both neutral and…
Exactly solvable Hamiltonians are useful in the study of quantum many-body systems using quantum computers. In the variational quantum eigensolver, a decomposition of the target Hamiltonian into exactly solvable fragments can be used for…
We introduce an accurate and efficient method for a class of nonlocal potential evaluations with free boundary condition, including the 3D/2D Coulomb, 2D Poisson and 3D dipolar potentials. Our method is based on a Gaussian-sum approximation…
Evaluating multi-center molecular integrals with Cartesian Gaussian-type basis sets has been a long-standing bottleneck in electronic structure theory calculation for solids and molecules. We have developed a vector-coupling and…
We present an NPT extension of Ewald summation with prolates (ESP), a spectrally accurate and scalable particle-mesh method for molecular dynamics simulations of periodic, charged systems. Building on the recently introduced ESP framework,…
While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular…
The fast Ewald methods are widely used to compute the point-charge electrostatic interactions in molecular simulations. The key step that introduces errors in the computation is the particle-mesh interpolation. In this work, the optimal…
An extension to the P3M algorithm for electrostatic interactions is presented, that allows to efficiently compute dipolar interactions in periodic boundary conditions. Theoretical estimates for the root-mean square error of the forces,…
Given the piecewise approach to modeling intermolecular interactions for force fields, they can be difficult to parameterize since they are fit to data like total energies that only indirectly connect to their separable functional forms.…
We prove first-order convergence of the semi-explicit Euler scheme combined with a finite element discretization in space for elliptic-parabolic problems which are weakly coupled. This setting includes poroelasticity, thermoelasticity, as…
In this paper, the Slater integrals for a screened Coulomb interaction of the the Yukawa form are calculated and by fitting the Thomas-Fermi wavevector, good agreement is obtained with experiment for the multiplet spectra of $Pr^{3+}$ and…