Related papers: Efficient Computation of the Long-Range Exact Exch…
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 purely numerical approach in Cartesian grid, for efficient computation of Hartree-Fock (HF) exchange contribution in the HF and density functional theory models. This takes inspiration from a recently developed algorithm [Liu…
Implementation of Effective Core Potentials (ECPs) into the molecular scattering suite UKRmol+ is presented together with a set of calculations for a range of targets relevant for plasma modeling. Continuum description in scattering and…
We present an efficient linear-scaling algorithm for evaluating the analytical force and stress contributions derived from the exact-exchange energy, a key component in hybrid functional calculations. The algorithm, working equally well for…
We compute the 2-point (equal-time) electronic Green function in a Tomonaga-Luttinger system with long-range electron-electron interactions. We obtain an analytical expression for a "super long-range" potential of the form…
The exact-exchange (EXX) potential, which is obtained by solving the optimized-effective potential (OEP) equation, is compared to various approximate semilocal exchange potentials for a set of selected solids (C, Si, BN, MgO, Cu$_{2}$O, and…
Electronic structure calculations based on Density Functional Theory have successfully predicted numerous ground state properties of a variety of molecules and materials. However, exchange and correlation functionals currently used in the…
I propose a method to calculate logarithmic interaction in two dimensions and coulomb interaction in three dimensions under periodic boundary conditions. This paper considers the case of a rectangular cell in two dimensions and an…
We present an efficient algorithm for computing the exact exchange contributions in the Hartree-Fock and hybrid density functional theory models on the basis of the fast multipole method (FMM). Our algorithm is based on the observation that…
We present enhancements to the computational efficiency of exact exchange calculations using the density matrix and local support functions. We introduce a numerical method which avoids the explicit calculation the four-center two-electron…
Semi-local density functionals for the exchange-correlation energy of electrons are extensively used as it produce realistic and accurate results for finite and extended systems. The choice of techniques play crucial role in constructing…
Portnoi and Galbraith recently proposed a beautiful and intriguing relationship defining the critical screening lengths associated with the apparition of new bound states for the two-dimensional statically screened Coulomb potential. Not…
Force-matched water models provide a practical route from first-principles reference data to long classical and path-integral molecular simulations. Previous flexible four-site potentials in the spirit of q-TIP4P/F showed that fitting…
Quantum Phase Estimation is a crucial component of several front-running quantum algorithms. Improving the efficiency and accuracy of QPE is currently a very active field of research. In this work, we present a hybrid quantum-classical…
Sparse optimization problems are ubiquitous in many fields such as statistics, signal/image processing and machine learning. This has led to the birth of many iterative algorithms to solve them. A powerful strategy to boost the performance…
A loop expansion is implemented based on the path integral quantization of the light-cone $\phi^4$ field theory in 1+1 dimensions. The effective potential as a function of the zero-mode field $\omega$ is calculated up to two loop order and…
We generalize the Approximate Quantum Compiling algorithm into a new method for CNOT-depth reduction, which is apt to process wide target quantum circuits. Combining this method with state-of-the-art techniques for error mitigation and…
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…
A variational approach is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic energy containing monomer-monomer force constants…
First correction to the high-energy asymptotics of the total $e^+e^-$ photoproduction cross section in the electric field of a heavy atom is obtained with the exact account of this field. The consideration is based on the use of the…