Related papers: Direct Mapping Hidden Excited State Interaction Pa…
Spatial pattern formation is a key feature of many natural systems in physics, chemistry and biology. The essential theoretical issue in understanding pattern formation is to explain how a spatially homogeneous initial state can undergo…
Under certain conditions, the dynamics of coarse-grained models of solvated proteins can be described using a Markov state model, which tracks the evolution of populations of configurations. The transition rates among states that appear in…
In many real world chaotic systems, the interest is typically in determining when the system will behave in an extreme manner. Flooding and drought, extreme heatwaves, large earthquakes, and large drops in the stock market are examples of…
There is a growing interest, inspired by advances in technology, in the low temperature physics of thin films. These quasi-2D systems show a wide range of ordering effects including formation of striped states, reorientation transitions,…
Machine learned force fields typically require manual construction of training sets consisting of thousands of first principles calculations, which can result in low training efficiency and unpredictable errors when applied to structures…
We analyse biased ensembles of trajectories for the random-field Ising model on a fully-connected lattice, which is described exactly by mean-field theory. By coupling the activity of the system to a dynamical biasing field, we find a range…
Rich out of equilibrium collective dynamics of strongly interacting large assemblies emerge in many areas of science. Some intriguing and not fully understood examples are the glassy arrest in atomic, molecular or colloidal systems,…
Anisotropic magnetic colloids with permanent dipole moments exhibit rich field-responsive behavior arising from the interplay between particle geometry, dipolar interactions, and external driving. Modeling these systems remains challenging…
The recently proposed many-body expanded full configuration interaction (MBE-FCI) method is extended to excited states and static first-order properties different from total, ground state correlation energies. Results are presented for…
Steady states are frequently used to investigate the long-term behaviors of (bio)-chemical systems. Recently, there has been a growing interest in network-based approaches due to their efficiency in deriving parametrizations of positive…
Resonant dipole-dipole interaction modifies the energy and decay rate of electronic excitations for finite one dimensional chains of ultracold atoms in an optical lattice. We show that collective excited states of the atomic chain can be…
Electronically excited states of molecules are at the heart of photochemistry, photophysics, as well as photobiology and also play a role in material science. Their theoretical description requires highly accurate quantum chemical…
We study how to efficiently control an interacting few-body system consisting of three harmonically trapped bosons. Specifically we investigate the process of modulating the interparticle interactions to drive an initially non-interacting…
Force matching is an established technique to generate effective potentials for molecular dynamics simulations from first-principles data. This method has been implemented in the open source code potfit. Here, we present a review of the…
We introduce a variational method for the approximation of ground states of strongly interacting spin systems in arbitrary geometries and spatial dimensions. The approach is based on weighted graph states and superpositions thereof. These…
A preceding paper demonstrated that explicit asymptotic methods generally work much better for extremely stiff reaction networks than has previously been shown in the literature. There we showed that for systems well removed from…
Data-driven, model-free analytics are natural choices for discovery and forecasting of complex, nonlinear systems. Methods that operate in the system state-space require either an explicit multidimensional state-space, or, one approximated…
Photoactive iridium complexes are of broad interest due to their applications ranging from lighting to photocatalysis. However, the excited state property prediction of these complexes challenges ab initio methods such as time-dependent…
We develop a cubic scaling approach to excited-state-specific second order perturbation theory in which the completeness of a local correlation treatment is carefully matched between the ground and excited state. With this matching, the…
We compare the predicted phase behaviour of lead (Pb) using three different interatomic potential models, including an embedded atom method (EAM), a modified embedded atom method (MEAM), and a neural network-based machine-learned model in…