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The most advanced techniques using fault-tolerant quantum computers to estimate the ground-state energy of a chemical Hamiltonian involve compression of the Coulomb operator through tensor factorizations, enabling efficient block-encodings…
An extension to the wave packet description of quantum plasmas is presented, where the wave packet can be elongated in arbitrary directions. A generalised Ewald summation is constructed for the wave packet models accounting for long-range…
We investigate the extended Hubbard model as an approximation to the local and spatial entanglement of a one-dimensional chain of nanostructures where the particles interact via a long range interaction represented by a `soft' Coulomb…
A fictitious discussion is taken as a point of origin to present novel physical insight into the nature of gauge theory and the potential energy of QCD and QED at short distance. Emphasized is the considerable freedom in the cut-off…
Accurate modeling of long-range forces is critical in atomistic simulations, as they play a central role in determining the properties of materials and chemical systems. However, standard machine learning interatomic potentials (MLIPs)…
The Coulomb effects hypothesis is used to interpret even-odd effects of maximum total kinetic energy as a function of mass and charge of fragments from thermal neutron induced fission of 235U. Assuming spherical fragments at scission, the…
In solid-state physics, energies of molecular systems are usually computed with a plane-wave discretization of Kohn-Sham equations. A priori estimates of plane-wave convergence for periodic Kohn-Sham calculations with pseudopotentials have…
The effective on-site Coulomb interaction (Hubbard $U$) between localized electrons at crystal surfaces is expected to be enhanced due to the reduced coordination number and reduced subsequent screening. By means of first principles…
Linear scaling quantum chemical methods for Density Functional Theory are extended to the condensed phase at the $\Gamma$-point. For the two-electron Coulomb matrix, this is achieved with a tree-code algorithm for fast Coulomb summation [J.…
We introduce an approach for estimating the expectation values of arbitrary $n$-qubit matrices $M \in \mathbb{C}^{2^n\times 2^n}$ on a quantum computer. In contrast to conventional methods like the Pauli decomposition that utilize $4^n$…
The expensive cost of computing exact exchange in periodic systems limits the application range of density functional theory with hybrid functionals. To reduce the computational cost of exact change, we present a range-separated algorithm…
We present a general method for determining screened Coulomb parameters in molecular assemblies, in particular organic molecular crystals. This allows us to calculate the interaction parameters used in a generalized Hubbard model…
Projection algorithms learn a transformation function to project the data from input space to the feature space, with the objective of increasing the inter-class distance. However, increasing the inter-class distance can affect the…
Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) methods. More advanced models have also been proposed, using…
We present efficient and reliable molecular dynamics simulations of the photodissociation of dichloromethane followed by Coulomb explosion. These simulations are performed by calculating trajectories on accurate potential energy surfaces of…
The integral equation coarse-graining (IECG) approach is a promising high-level coarse-graining (CG) method for polymer melts, with variable resolution from soft spheres to multi CG sites, which preserves the structural and thermodynamical…
A simple analytical expression, which closely approximates the Coulomb potential between two uniformly charged spheres, is presented. This expression can be used in the optical potential semiclassical analyses which require that the…
Machine learning models for the potential energy of multi-atomic systems, such as the deep potential (DP) model, make possible molecular simulations with the accuracy of quantum mechanical density functional theory, at a cost only…
A new method for calculating the Coulomb breakup of unstable neutron-rich isotopes at high energies is presented. The calculations employ the eikonal approximation and use a new Coulomb dynamical polarization potential (CDPP), calculated by…
Two independent calculations of proton-deuteron elastic scattering observables including Coulomb repulsion between the two protons are compared in the proton lab energy region between 3 MeV and 65 MeV. The hadron dynamics is based on the…