Related papers: Coarse-graining strategy for molecular pair intera…
We introduce a model to study the collisions of two ultracold diatomic molecules in one dimension interacting via pairwise potentials. We present results for this system, and argue that it offers lessons for real molecular collisions in…
Three coarse-grained molecular dynamics (MD) models are investigated with the aim of developing and analyzing multiscale methods which use MD simulations in parts of the computational domain and (less detailed) Brownian dynamics (BD)…
Electrostatic polarization is important in many nano-/micro-scale physical systems such as colloidal suspensions, biopolymers, and nanomaterials assembly. The calculation of polarization potential requires an efficient algorithm for solving…
Ultracold dipolar atoms and molecules provide a flexible quantum simulation platform for studying strongly interacting many-body systems. Determining microscopic Hamiltonian parameters of the simulator is crucial for it to be useful. We…
Recent work has shown that probabilistic models based on pairwise interactions-in the simplest case, the Ising model-provide surprisingly accurate descriptions of experiments on real biological networks ranging from neurons to genes.…
Theoretical work has shed light on the phase behavior of idealized mixtures of many components with random interactions. But typical mixtures interact through particular physical features, leading to a structured, non-random interaction…
Models that rely solely on pairwise relationships often fail to capture the complete statistical structure of the complex multivariate data found in diverse domains, such as socio-economic, ecological, or biomedical systems. Non-trivial…
We propose a systematic coarse-grained representation of block copolymers, whereby each block is reduced to a single ``soft blob'' and effective intra- as well as intermolecular interactions act between centres of mass of the blocks. The…
We discuss the reliability of integral-equation methods based on several commonly used closure relations in determining the phase diagram of coarse-grained models of soft-matter systems characterized by mutually interacting soft and…
We show that the electric dipole-dipole interaction between a pair of polar molecules undergoes an all-out transformation when superimposed by a far-off resonant optical field. The combined interaction potential becomes tunable by variation…
We develop a coarse grained (CG) approach for efficiently simulating calcium dynamics in the endoplasmic reticulum membrane based on a fine stochastic lattice gas model. By grouping neighboring microscopic sites together into CG cells and…
Reaction Coordinates (RCs) are indicators of hidden, low-dimensional mechanisms that govern the long-term behavior of high-dimensional stochastic processes. We present a novel and general variational characterization of optimal RCs and…
Multiscale phenomena which include several processes occuring simultaneously at different length scales and exchanging energy with each other, are widespread in magnetism. These phenomena often govern the magnetization reversal dynamics,…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
Studying the conformations involved in the dimerization of cadherins is highly relevant to understand the development of tissue and its failure, which is associated with tumors and metastases. Experimental techniques, like X-ray…
We propose to use a new platform - ultracold polar molecules - for quantum computing with switchable interactions. The on/off switch is accomplished by selective excitation of one of the "0" or "1" qubits - long-lived molecular states - to…
A model for ionic solutions with an attractive short-range pair interaction between the ions is presented. The short-range interaction is accounted for by adding a quadratic non-local term to the Poisson-Boltzmann free energy. The model is…
A fundamental operation in many vision tasks, including motion understanding, stereopsis, visual odometry, or invariant recognition, is establishing correspondences between images or between images and data from other modalities. We present…
The possibility to induce demixing in a colloidal mixture by adding small polymers, or other equivalent depletant agents, is theoretically investigated. By use of Mean Field Theory, suitably generalized to deal with short range effective…
The effective action for the interacting massive scalar field in curved space-time is derived using the heat-kernel method. Starting from this effective action, we establish a smooth quadratic form of the low-energy decoupling for the…