Related papers: Beyond Born-Mayer: Improved models for short-range…
The model underlying physics of guiding light in single-mode fibers -- the one-dimensional nonlinear Schr\"odinger equation (NLSE), reveals a remarkable balance of the fiber dispersion and nonlinearity, leading to the existence of optical…
Symmetry-adapted perturbation theory (SAPT) is a popular and versatile tool to compute and decompose noncovalent interaction energies between molecules. The intramolecular SAPT (ISAPT) variant provides a similar energy decomposition between…
We use an effective field theory for short-range forces (SREFT) to analyze systems of three identical bosons interacting via a two-body potential that generates a scattering length, $a$, which is large compared to the range of the…
The auxiliary functions provide efficient computation of integrals arising at the self-consistent field (SCF) level for molecules using Slater-type bases. This applies both in relativistic and non-relativistic electronic structure theory.…
Efficient, accurate, and adaptable implicit solvent models remain a significant challenge in the field of molecular simulation. A recent implicit solvent model, IS-SPA, based on approximating the mean solvent force using the superposition…
An analytical form has been derived using Ostrogradski's integration method for the interaction between two thin rods of finite lengths in arbitrary relative configurations in a 3-dimensional space, each treated as a line of material points…
An alternative method is introduced to solve a simple two-dimensional models describing vibrational excitation and dissociation processes during the electron-molecule collisions. The model works with one electronic and one nuclear degree of…
We present a detailed quantitative description of the recently proposed "slingshot effect" [Fiore, Fedele, De angelis 2014]. Namely, we determine a broad range of conditions under which the impact of a very short and intense laser pulse…
Small-angle scattering (SAS) intensities observed experimentally are often characterized by the presence of successive power-law regimes with various scattering exponents whose values vary from -4 to -1. This usually indicates multiple…
The optimal conversion of a continuous inter-particle potential to a discrete equivalent is considered here. Existing and novel algorithms are evaluated to determine the best technique for creating accurate discrete forms using the minimum…
A machine-learning method for extracting the short-range part of the probe-surface interaction from force spectroscopy curves is presented. Our machine-learning algorithm consists of two stages: the first stage determines a boundary that…
We have extended the multilevel summation (MLS) method, originally developed to evaluate long-range Coulombic interactions in molecular dynamics (MD) simulations [Skeel et al., J. Comput. Chem., 23, 673 (2002)], to handle dispersion…
Over the past decades, molecular dynamics (MD) simulations of biomolecules have become a mainstream biophysics technique. As the length and time scales amenable to the MD method increase, shortcomings of the empirical force fields---which…
To address the difficulty of characterizing the surface layer rigorously, especially the thickness and refractive index (RI) in surface plasmon resonance (SPR) technology, we propose a field-weighted analysis method. This approach enables…
This work extends the previously developed mean force emission theory to describe electron-ion plasmas. Results are compared to molecular dynamics simulations. The main extensions are to account for the attractive nature of electron-ion…
The wide use of a speed-independent distance as a cut-off impact parameter together with Rutherford's scattering formula, within the cut-off theory, to account for charge screening in plasma environment embodies a clear inconsistency. A new…
We show that it is possible to model two-body resonant interactions at low energy with a class of finite-range potentials based on the methods of Jost and Kohn. These potentials are expressed in terms of the effective range $r_0$ and the…
While complicated, unreliable alternatives to Doppler effect were proposed, an elementary optical light- matter interaction provides one which is commonly observed in the labs, but with a distortion due to the use of short, powerful laser…
A comprehensive theory is proposed to describe the propagation and absorption of ultra-intense, short laser pulse through the under-dense plasma. The kinetic aspects of plasma are fully incorporated using extensive particle-in-cell (PIC)…
We propose a systematic and constructive way to determine the exchange-correlation potentials of density-functional theories including vector potentials. The approach does not rely on energy or action functionals. Instead it is based on…