Related papers: Determining minimum energy conical intersections b…
We deal with algorithmic techniques for minimal cost input-connectivity while maintaining controllability of linear systems. The input matrix is assumed to be constrained in the sense that the set of states that each input (if present) can…
This work discusses a protocol for constructing highly accurate potential energy curves (PECs) for the lowest two states of Rb$_{2}^+$, i.e. $X\,{}^2{\Sigma}{_g^+}$ and $(1) {}^2\Sigma{_u^+}$, using an additivity scheme based on…
Free energy landscapes provide insights into conformational ensembles of biomolecules. In order to analyze these landscapes and elucidate mechanisms underlying conformational changes, there is a need to extract metastable states with…
We introduce a computational method for global optimization of structure and ordering in atomic systems. The method relies on interpolation between chemical elements, which is incorporated in a machine learning structural fingerprint. The…
We analyze the interaction of two conducting, charged polymer chains in solution using a minimal model for their electronic degrees of freedom. We show that a crossing of the two chains in which the polymers pass within Angstroms of each…
We investigate the basis-set convergence of electronic correlation energies calculated using coupled cluster theory and a recently proposed finite basis-set correction technique. The correction is applied to atomic and molecular systems and…
We present an entanglement criterion for two mode squeezed states which relies on particle counting only. The proposed inequality is optimal for the state under consideration and robust against particle losses up to 2/3. As it does not…
We propose a scheme for realizing the Ising spin-spin interaction and atomic cluster states utilizing trapped atoms in coupled microcavities. It is shown that the atoms can interact with each other via the exchange of virtual photons of the…
The discovery of nontrivial topology in quantum critical states has introduced a new paradigm for classifying quantum phase transitions and challenges the conventional belief that topological phases are typically associated with a bulk…
We discuss a method based on sampling minimally entangled typical thermal states (METTS) that can simulate finite temperature quantum systems with a computational cost comparable to ground state DMRG. Detailed implementations of each step…
Conical intersections are ubiquitous in chemistry and physics, often governing processes such as light harvesting, vision, photocatalysis, and chemical reactivity. They act as funnels between electronic states of molecules, allowing rapid…
We present a method for reliably determining the lowest energy structure of an atomic cluster in an arbitrary model potential. The method is based on a genetic algorithm, which operates on a population of candidate structures to produce new…
Atom connecting positions(ACPs) are positions where an atom is connecting to another one or a few atoms, which is needed when constructing final state used in chain-of-state(CoS) methods for transition state(TS) locating and minimum energy…
Clusters of spherical particles with isotropic attraction favour compact structures that maximise the number of energetically optimal nearest-neighbour interactions. In contrast, dipolar interactions lead to the formation of chains with a…
In this paper, a model reduction procedure for a network of interconnected identical passive subsystems is presented. Here, rather than performing model reduction on the subsystems, adjacent subsystems are clustered, leading to a…
We study the ground state properties of trapped atomic condensates with electric field induced dipole-dipole interactions. A rigorous method for constructing the pseudo potential in the spirit of ladder approximation is developed for…
Lov\'asz and his coauthors defined the notion of microcanonical ground state energy $\hat{\mathcal{E}}_\mathbb{a} (G,J)$ -- borrowed from the statistical physics -- for weighted graphs $G$, where $\mathbb{a}$ is a probability distribution…
Modern thermodynamic theories can be used to study highly complex quantum dynamics. Here, we experimentally demonstrate that the violation of thermodynamic constraints allows to detect the coupling of a quantum system to a hidden…
Given a set of variables and the correlations among them, we develop a method for finding clustering among the variables. The method takes advantage of information implicit in higher-order (not just pairwise) correlations. The idea is to…
Strategies to optimally discriminate between quantum states are critical in quantum technologies. We present an experimental demonstration of minimum error discrimination between entangled states, encoded in the polarization of pairs of…