Related papers: iOI: an Iterative Orbital Interaction Approach for…
Variational quantum eigensolvers (VQE) are among the most promising approaches for solving electronic structure problems on near-term quantum computers. A critical challenge for VQE in practice is that one needs to strike a balance between…
The harmonic oscillator is one of the simplest physical systems but also one of the most fundamental. It is ubiquitous in nature, often serving as an approximation for a more complicated system or as a building block in larger models.…
Quantum coherence is one of the clearest departures from classical physics, exhibited when a system is in a superposition of different basis states. Here the coherent superposition of three motional Fock states of a single trapped ion is…
The Inverse Optimal Control (IOC) problem is a structured system identification problem that aims to identify the underlying objective function based on observed optimal trajectories. This provides a data-driven way to model experts'…
The real Hilbert space formalism developed within the quaternionic quantum mechanics ($\mathbb H$QM) is fully applied to the simple model of the autonomous particle. This framework permits novel insights within the usual description of the…
The Quantum Approximate Optimization Algorithm (QAOA) is a powerful tool in solving various combinatorial problems such as Maximum Satisfiability and Maximum Cut. Hard computational problems, however, require deep circuits that place high…
While free and weakly interacting particles are well described by a a second-quantized nonlinear Schr\"odinger field, or relativistic versions of it, the fields of strongly interacting particles are governed by effective actions, whose…
We propose a simplified version of local molecular field (LMF) theory to treat Coulomb interactions in simulations of ionic fluids. LMF theory relies on splitting the Coulomb potential into a short-ranged part that combines with other…
Orbital magnetism is a purely quantum phenomenon that reflects intrinsic electronic properties of solids, yet its microscopic description in interacting multiband systems remains incomplete. We develop a general quantum many-body framework…
This work presents a novel approach to distribute orbitals into subspaces within electron-pairing-based natural orbital functionals (NOFs). This approach modifies the coupling between weakly and strongly occupied orbitals by applying an…
The electromagnetic trapping of ion chains can be regarded as a process of non-trivial entangled quantum state preparation within Hilbert spaces of the local axial motional modes. To begin uncovering properties of this entanglement resource…
Combinatorial optimization is a promising area for achieving quantum speedup. Quantum approximate optimization algorithm (QAOA) is designed to search for low-energy states of the Ising model, which correspond to near-optimal solutions of…
Classical optomechanical systems feature self-sustained oscillations, where multiple periodic orbits at different amplitudes coexist. We study how this multistability is realized in the quantum regime, where new dynamical patterns appear…
We study several approaches to orbital optimization in selected configuration interaction plus perturbation theory (SCI+PT) methods, and test them on the ground and excited states of three molecules using the semistochastic heatbath…
This paper presents a proposal of a rather new type of effective interatomic interaction for molecular dynamics and similar applications. The model consists of atoms with prescribed geometric arrangement of active orbitals, represented by…
Inverse Optimal Control (IOC) seeks to recover an unknown cost from expert demonstrations, and it provides a systematic way of modeling experts' decision mechanisms while considering the prior information of the cost functions.…
Natural orbitals, defined in electronic structure and quantum chemistry as the (molecular) orbitals diagonalizing the one-particle reduced density matrix of the ground state, have been conjectured for decades to be the perfect reference…
Quantum optimization algorithms hold the promise of solving classically hard, discrete optimization problems in practice. The requirement of encoding such problems in a Hamiltonian realized with a finite -- and currently small -- number of…
The Quantum Approximate Optimization Algorithm (QAOA) is a hybrid quantum-classical variational algorithm designed to tackle combinatorial optimization problems. Despite its promise for near-term quantum applications, not much is currently…
Inverse optimal control (IOC) allows the retrieval of optimal cost function weights, or behavioral parameters, from human motion. The literature on IOC uses methods that are either based on a slow bilevel process or a fast but…