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We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
A cell lists method based on doubly linked lists and with complexity O(N) is developed for particle deletion and insertion in reaction ensemble Monte Carlo simulation. Because the random move in Metropolis algorithm can be reduced to…
We provide an analytical approximation to the dynamics in each of the three most important low order secondary resonances (1:1, 2:1, and 3:1) bifurcating from the synchronous primary resonance in the gravitational spin-orbit problem. To…
An important but missing component in the application of the kernel independent fast multipole method (KIFMM) is the capability for flexibly and efficiently imposing singly, doubly, and triply periodic boundary conditions. In most popular…
For arbitrarily small values of $\varepsilon>0,$ we formulate and analyse the Maxwell system of equations of electromagnetism on $\varepsilon$-periodic sets $S^\varepsilon\subset{\mathbb R}^3.$ Assuming that a family of Borel measures…
We consider the inverse scattering problem to reconstruct a local perturbation of a given inhomogeneous periodic layer in $\mathbb{R}^d$, $d=2,3$, using near field measurements of the scattered wave on an open set of the boundary above the…
We introduce a new numerical method for the time-dependent Maxwell equations on unstructured meshes in two space dimensions. This relies on the introduction of a new mesh, which is the barycentric-dual cellular complex of the starting…
A new scheme is presented for imposing periodic boundary conditions on unit cells with arbitrary source distributions. We restrict our attention here to the Poisson, modified Helmholtz, Stokes and modified Stokes equations. The approach…
A recently developed linear algebraic method for the computation of perturbation expansion coefficients to large order is applied to the problem of a hydrogenic atom in a magnetic field. We take as the zeroth order approximation the $D…
In recent papers the author introduced a simple alternative to isoparametric finite elements of the n-simplex type, to enhance the accuracy of approximations of second-order boundary value problems with Dirichlet conditions, posed in smooth…
Tobasco et al. [Physics Letters A, 382:382-386, 2018; see https://doi.org/10.1016/j.physleta.2017.12.023] recently suggested that trajectories of ODE systems that optimize the infinite-time average of a certain observable can be localized…
In this contribution, a finite element scheme to impose mixed boundary conditions without introducing Lagrange multipliers is presented for hyperbolic systems described as port-Hamiltonian systems. The strategy relies on finite element…
We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for…
We describe a new hybrid framework to model non-thermal spectral signatures from highly energetic particles embedded in a large-scale classical or relativistic MHD flow. Our method makes use of \textit{Lagrangian} particles moving through…
We present diffusion Monte Carlo (DMC) and path-integral Monte Carlo (PIMC) calculations of a one-dimensional Bose system with realistic interparticle interactions in a periodic external potential. Our main aim is to test the predictions of…
A combined analytical and numerical study of the modes in two distinct plasmonic nanowire systems is presented. The computations are based on a Discontinuous Galerkin Time-Domain approach and a fully nonlinear and nonlocal hydrodynamic…
Two different Perfectly Matched Layer (PML) formulations with efficient pseudo-spectral numerical schemes are derived for the standard and non-relativistic nonlinear Klein-Gordon equations (NKGE). A pseudo-spectral explicit exponential…
We present an efficient ab initio dynamical mean-field theory (DMFT) implementation for quantitative simulations in solids. Our DMFT scheme employs ab initio Hamiltonians defined for impurities comprising the full unit cell or a supercell…
We report an efficient implementation of a second-order multireference perturbation theory based on the driven similarity renormalization group (DSRG-MRPT2) [C. Li and F. A. Evangelista, J. Chem. Theory Comput. 11, 2097 (2015)]. Our…
We introduce a new class of hybrid preconditioners for solving parametric linear systems of equations. The proposed preconditioners are constructed by hybridizing the deep operator network, namely DeepONet, with standard iterative methods.…