Related papers: Determining minimum energy conical intersections b…
This paper studies how to find compact state embeddings from high-dimensional Markov state trajectories, where the transition kernel has a small intrinsic rank. In the spirit of diffusion map, we propose an efficient method for learning a…
The complexity and unpredictability of postbuckling responses in even simple thin shells have raised great challenges to emerging technologies exploiting buckling transitions. Here we comprehensively survey the buckling landscapes to show…
Locating the center of convex objects is important in both image processing and unsupervised machine learning/data clustering fields. The automated analysis of biological images uses both of these fields for locating cell nuclei and for…
The interaction energy and minimum energy structure for different geometries of the benzene dimer has been calculated using the recently developed nonlocal correlation energy functional for calculating dispersion interactions. The…
The repulsive interaction between two atoms at short distances is studied in order to explore the range of validity of standard first-principles simulation techniques and improve the available short-range potentials for the description of…
We study a set of crossed 1D systems, which are coupled with each other via tunnelling at the crossings. We begin with the simplest case with no electron-electron interactions and find that besides the expected level splitting, bound states…
The standard and renormalized coupled cluster methods with singles, doubles, and noniterative triples and their generalizations to excited states, based on the equation of motion coupled cluster approach, are applied to the He-4 and O-16…
A variant of coupled-cluster theory is described here, wherein the degrees of freedom are fluctuations of fragments between internally correlated states. The effects of intra-fragment correlation on the inter-fragment interaction are…
To suppress unwanted crosstalks between nearby optical elements, the decoupling technique for integrated systems has been desired for the target control of light flows. Although cloaking methods have enabled complete decoupling of optical…
The energy spectrum of two short-range interacting particles in a harmonic potential trap has previously been related to free-space scattering phase shifts. But the existing formula for this purpose is exact only in the limit of an…
Conical intersections are central to the description of photophysics and photochemistry. Nevertheless, in non-adiabatic molecular dynamics simulations, they are fundamentally challenging for single-reference electronic structure methods.…
An introduction to the application of combinatorial optimization methods to ground state calculations of frustrated, disordered systems is given. We discuss the interface problem in the random bond Ising ferromagnet, the random field Ising…
Tunneling excitations of electrons in dry-etched modulation-doped AlGaAs/GaAs coupled quantum dots (QDs) are probed by resonant inelastic light scattering. A sequence of intra- and intershell excitations are found at energies determined by…
In this contribution we present calculations performed for interacting electron systems within a non-perturbative formulation of the cluster theory. Extrapolation of the model to describe the time dependence of the interacting systems is…
Influence of surrounding matter on the properties of clusters is considered by an approach combining the methods of statistical and quantum mechanics. A cluster is treated as a bound N-particle system and surrounding matter as thermostat.…
Image stitching is challenging in consumer-level photography, due to alignment difficulties in unconstrained shooting environment. Recent studies show that seam-cutting approaches can effectively relieve artifacts generated by local…
We visualize entanglements in polymer melts using molecular dynamics simulation. A bead at an entanglement interacts persistently for long times with the non-bonded beads (those excluding the adjacent ones in the same chain). The…
We introduce a diagrammatic multi-scale approach to the Hubbard model based on the interaction-irreducible (multi-boson) vertex of a small cluster embedded in a self-consistent medium. The vertex captures short-ranged correlations up to the…
Physics-based Ising machines (IM) have been developed as dedicated processors for solving hard combinatorial optimization problems with higher speed and better energy efficiency. Generally, such systems employ local search heuristics to…
We propose a thermodynamically consistent minimal model to study synchronization which is made of driven and interacting three-state units. This system exhibits at the mean-field level two bifurcations separating three dynamical phases: a…