Related papers: An Efficient Strategy to Generate Atom Connecting …
We outline ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by recent advances in many-body wave function methods. The key…
Identifying transition states (TSs), the high-energy configurations that molecules pass through during chemical reactions, is essential for understanding and designing chemical processes. However, accurately and efficiently identifying…
In the last few decades, several novel algorithms have been designed for finding critical points on PES and the minimum energy paths connecting them. This has led to considerably improve our understanding of reaction mechanisms and kinetics…
Numerical optimization methods such as hillclimbing and simulated annealing have been applied to search for highly entangled multi-qubit states. Here the genetic algorithm is applied to this optimization problem -- to search not only for…
Chemical reaction networks (CRNs) are fundamental computational models used to study the behavior of chemical reactions in well-mixed solutions. They have been used extensively to model a broad range of biological systems, and are primarily…
A coherent state of many spins contains quantum entanglement which increases with a decrease in the collective spin value. We present a scheme to engineer this class of pure state based on incoherent spin pumping with a few collective…
Preparation of a non-classically correlated state is the first step of any quantum-enhanced interferometric protocol. An efficient method is the one-axis twisting, which entangles a collection of initially uncorrelated particles by means of…
ATPases cyclically convert chemical energy in the form of ATP gradients into directed motion inside cells. To function, ATPases rely on allosteric communication between at least two binding sites, an internal signaling mechanism that is not…
The selection of a balanced active space is a critical step in multi-reference quantum chemistry calculations, particularly for systems with strong electron correlation. Likewise, active space selection is a key to unlock the potential of…
The goal of inverse self-assembly is to design inter-particle interactions capable of assembling the units into a desired target structure. The effective assembly of complex structures often requires the use of multiple components, each new…
Adiabatic techniques are well known tools in multi-level electron systems to transfer population between different states with high fidelity. Recently it has been realised that these ideas can also be used in ultra-cold atom systems to…
Quantum states featuring extensive multipartite entanglement are a resource for quantum-enhanced metrology, with sensitivity up to the Heisenberg limit. However, robust generation of these states using unitary dynamics typically requires…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
We formulate statistical-mechanical inverse methods in order to determine optimized interparticle interactions that spontaneously produce target many-particle configurations. Motivated by advances that give experimentalists greater and…
Precise control over rotational angular momentum is at the heart of recent advances in quantum chemistry, quantum simulation, and quantum computation with ultracold bialkali molecules. Each rotational state comprises a rich manifold of…
We present a comprehensive a priori error analysis of a practical energy based atomistic/continuum coupling method (Shapeev, arXiv:1010.0512) in two dimensions, for finite-range pair-potential interactions, in the presence of vacancy…
A method for constructing coherent states (CS) of finite-level systems with a given angular momentum is proposed. To this end we generalize the known spin equation (SE) to an infinite-dimensional Fock space. The equation describes a special…
Graph states are versatile resources for quantum computation and quantum-enhanced measurement. Their generation illustrates a high level of control over entanglement. We report on the generation of continuous-variable graph states of atomic…
The realization of topological states of matter in ultracold atomic gases is currently the subject of intense experimental activity. Using a synthetic dimension, encoded in a non-spatial degree of freedom, can greatly simplify the…
Motivated by recent findings, we discuss the existence of a direct and robust mechanism providing discontinuous absorbing transitions in short range systems with single species, with no extra symmetries or conservation laws. We consider…