相关论文: Beyond Born-Mayer: Improved models for short-range…

We derive a novel formulation for the interaction potential between deformable fibers due to short-range fields arising from intermolecular forces. The formulation improves the existing section-section interaction potential law for in-plane…

The well-known results concerning a dilute Bose gas with the short-range repulsive interaction should be reconsidered due to a thermodynamic inconsistency of the method being basic to much of the present understanding of this subject. The…

We describe the effective Lorentz forces on the ions of a generic insulating system in an magnetic field, in the context of Born-Oppenheimer ab-initio molecular dynamics. The force on each ion includes an important contribution of…

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…

Narrow resonances in systems with short-range interactions are discussed in an effective field theory (EFT) framework. An effective Lagrangian is formulated in the form of a combined expansion in powers of a momentum Q << Lambda--a…

Our recent formulation of the analytic and variational Slater-Roothaan (SR) method, which uses Gaussian basis sets to variationally express the molecular orbitals, electron density and the one body effective potential of density functional…

Force field have for decades proven to be an indispensable tool for molecular simulations which are out of reach for ab-initio methods. Recent efforts to improve the accuracy of these simulations have focused on the inclusion of many-body…

The well-known results concerning a dilute Bose gas with the short-range repulsive interaction should be reconsidered due to a thermodynamic inconsistency of the method being basic to much of the present understanding of this subject and…

We calculate analytically the forces between two solvophobic solutes, considering a model system. We show that the effective interaction forces between two solvophobic solutes, mediated by the solvent, is attractive for short ranges, which…

Modern laser systems are able to generate short and intense laser pulses ionizing matter in the poorly explored barrier-suppression regime. Field ionization in this regime is studied analytically and numerically. For analytical studies,…

Pauli exchange-repulsion is the dominant short-range intermolecular interaction and it is an essential component of molecular force fields. Current approaches to modeling Pauli repulsion in molecular force fields often rely on over 20 atom…

The Born-Oppenheimer potential for the $^1\Sigma_g^+$ state of H$_2$ is obtained in the range of 0.1 -- 20 au, using analytic formulas and recursion relations for two-center two-electron integrals with exponential functions. For small…

Previous experimental reports of long-range interactions in ionic liquids (ILs) stand in contradiction with theoretical predictions and numerical simulations. To provide insights into the literature discrepancies regarding the experimental…

Traditional force fields commonly use a combination of bonded torsional terms and empirically scaled non-bonded interactions to capture 1-4 energies and forces of atoms separated by three bonds in a molecule. While this approach can yield…

Inverting scattering experiments to obtain effective interparticle interactions is generally a poorly conditioned problem. L. Reatto (Phil. Mag. A 58, 37 (1986)) showed that for atomic liquids close to the triple point, inversions are hard…

We demonstrate that a simple phenomenological approach can be used to simulate electronic conduction in molecular wires under thermal effects induced by the surrounding environment. This "Landauer-B\"uttiker's probe technique" can properly…

A theory for sequence dependent liquid-liquid phase separation (LLPS) of intrinsically disordered proteins (IDPs) in the study of biomolecular condensates is formulated by extending the random phase approximation (RPA) and field-theoretic…

Intermolecular forces are modeled by means of a modified Lennard-Jones potential, introducing a distance of minimum approach, and the effect of intermolecular interactions is accounted for with a self consistent field of the Vlasov type. A…

We apply here a recently developed approach to compute the short distance corrections to scaling for the correlators of all primary operators of the critical two dimensional Ising model in a magnetic field. The essence of the method is the…

More than 65 years ago, Jost and Kohn [R. Jost and W. Kohn, {Phys. Rev.} {\bf 87}, 977 (1952)] derived an explicit expression for a class of short-range model potentials from a given effective range expansion with the $s$-wave scattering…