Related papers: Noncovalent interactions from models for the M{\o}…
We estimate polarizabilities of atoms in molecules without electron density, using a Voronoi tesselation approach instead of conventional density partitioning schemes. The resulting atomic dispersion coefficients are calculated, as well as…
We construct a nearest-neighbor Hamiltonian whose ground states encode the solutions to the NP-complete problem INDEPENDENT SET in cubic planar graphs. The Hamiltonian can be easily simulated by Ising interactions between adjacent particles…
Exciton-polaritons in a microcavity are composite two-dimensional bosonic quasiparticles, arising from the strong coupling between confined light modes in a resonant planar optical cavity and excitonic transitions, typically using excitons…
We propose a novel approach to the inverse Ising problem which employs the recently introduced Density Consistency approximation (DC) to determine the model parameters (couplings and external fields) maximizing the likelihood of given…
Nonadiabatic phenomena are investigated in the rovibrational motion of molecules confined in an infrared cavity. Conical intersections (CIs) between vibrational polaritons, similar to CIs between electronic polaritonic surfaces, are found.…
We use the thread model for linear chains of interacting monomers, and the ``polymer reference interaction site model'' (PRISM) formalism to determine the monomer-monomer pair correlation function $h_{mm}(r)$ for dilute and semi-dilute…
The combinatorial scaling of configuration interaction (CI) has long restricted its applicability to only the simplest molecular systems. Here, we report the first numerically exact CI calculation exceeding one quadrillion ($10^{15}$)…
Electrolyte solutions play critical role in a vast range of important applications, yet an accurate and scalable method of predicting their properties without fitting to experiment has remained out of reach, despite over a century of…
The accurate representation of multidimensional potential energy surfaces is a necessary requirement for realistic computer simulations of molecular systems. The continued increase in computer power accompanied by advances in correlated…
The Conway-Maxwell-Poisson (CMP) or COM-Poison regression is a popular model for count data due to its ability to capture both under dispersion and over dispersion. However, CMP regression is limited when dealing with complex nonlinear…
Over the last years, Machine Learning (ML) methods have been successfully applied to a wealth of problems in high-energy physics. For instance, in a previous work we have reported that using ML techniques one can extract the Multiparton…
The standard DLVO theory offers a limited description of ionic-surfacted magnetic colloids in near aggregation regimes. Correcting the electrical double layer term for ionic surfactants is not enough to successfully simulate the systems.…
We use supercomputer simulations to show that inter-atomic interactions can strongly affect the phase evolution of Bose-Einstein condensates that are diffracted from atom chips, thereby explaining recent experiments. Interactions broaden…
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…
A decomposition of the exact exchange-correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting point for non- adiabatic approximations. The components are…
Conical intersections (CIs) are seen as the main mediators of nonadiabatic transitions; yet, mixed quantum-classical (MQC) simulations rarely, if ever, sample geometries with exactly degenerate electronic energies. Here we show that this…
The interaction of optical fields sculpted on the nano-scale with matter may not be described by the dipole approximation since the fields vary appreciably across the molecular length scale. Rather than incrementally adding higher…
Multiple imputation (MI) models can be improved by including auxiliary covariates (AC), but their performance in high-dimensional data is not well understood. We aimed to develop and compare high-dimensional MI (HDMI) approaches using…
Hybrid molecular dynamics/Monte Carlo simulations used to study melts of unentangled, thermoreversibly associating supramolecular polymers. In this first of a series of papers, we describe and validate a model that is effective in…
In light of the recent discrepancies reported between fixed node diffusion Monte Carlo and local natural orbital coupled cluster with single, double and perturbative triples (CCSD(T)) methodologies for non-covalent interactions in large…