Related papers: Effective potentials for 6-coordinated Boron: a st…
In this work we define single-particle potentials for a positron and a positronium atom interacting with light atoms (H, He, Li and Be) by inverting a single-particle Schr\"odinger equation. For this purpose, we use accurate energies and…
We describe and test an implicit solvent all-atom potential for simulations of protein folding and aggregation. The potential is developed through studies of structural and thermodynamic properties of 17 peptides with diverse secondary…
Various soliton-obstruction systems have been studied from analytical perspective. We have used collective coordinate to approach the dynamics of solitons as they meet a potential obstruction in a form of square barriers and holes for three…
A one-dimensional system of two trapped bosons which interact through a contact potential is studied using the optimized configuration interaction method. The rapid convergence of the method is demonstrated for trapping potentials of convex…
An accurate determination of the electron correlation energy is essential for describing the structure, stability, and function in a wide variety of systems, ranging from gas-phase molecular assemblies to condensed matter and…
The $\eta$-Baryon interactions at low energies are studied in a model based in effective chiral Lagragians that take into account baryons of spin 1/2 and spin 3/2 in the intermediate states. The interacting baryons to be considered in this…
We outline ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by recent advances in many-body wave function methods. The key…
The interactions of electroweak gauge bosons are severely constrained by the symmetries inferred from low energy observables. The exploration of the dynamics of electroweak symmetry breaking requires therefore both an experimental…
We apply the Lee-Suzuki iteration method to calculate the linked-folded diagram series for a new Nijmegen local NN potential. We obtain an exact starting-energy-independent effective two-body interaction for a multi-shell, no-core,…
We present a novel "linear combination of atomic orbitals"-type of approximation, enabling accurate electronic structure calculations for systems of up to 20 or more electronically coupled quantum dots. Using realistic single quantum dot…
We derive bounds on nine dimension-six operators involving electroweak gauge bosons and the Higgs boson from precision electroweak data. Four of these operators contribute at tree level, and five contribute only at one loop. Using the full…
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 analytically derive the lower bound of the total conformational energy of a protein structure by assuming that the total conformational energy is well approximated by the sum of sequence-dependent pairwise contact energies. The condition…
The simulation of borosilicate glasses is challenging due to the composition and temperature dependent coordination state of boron atoms. Here, we present a newly developed machine learning optimized classical potential for molecular…
The development of interatomic potentials that can accurately capture a wide range of physical phenomena and diverse environments is of significant interest, but it presents a formidable challenge. This challenge arises from the numerous…
We have performed systematic large-scale all-electron correlated calculations on boron clusters B$_{n}$(n=2--5), to study their linear optical absorption spectra. Several possible isomers of each cluster were considered, and their…
We consider weakly interacting bosonic gases with local and non-local multi-body interactions. By using the Bogoliubov approximation, we first investigate contact interactions, studying the case in which the interparticle potential can be…
One of the great challenges of modern science is to faithfully model, and understand, matter at a wide range of scales. Starting with atoms, the vastness of the space of possible configurations poses a formidable challenge to any simulation…
An Effective Lagrangian description is useful for describing potential physics beyond the Standard Model. The method is illustrated by reference to interactions among the electroweak bosons ($W^\pm$ \& $Z^0$). The resulting estimates of the…
Boron is a unique element, being the only element, all known polymorphs of which are superhard, and all of its crystal structures are distinct from any other element. The electron-deficient bonding in boron explains its remarkable…