Related papers: Quantum-centric strong and dynamical electron corr…
We calculate steady-state properties of a strongly correlated quantum dot under voltage bias by means of non-equilibrium Cluster Perturbation Theory and the non-equilibrium Variational Cluster Approach, respectively. Results for the…
Quantifying correlation and entanglement between molecular orbitals can elucidate the role of quantum effects in strongly correlated reaction processes. However, accurately storing the wavefunction for a classical computation of those…
Perturbation theory with respect to the kinetic energy of the heavy component of a two-component quantum system is introduced. An effective Hamiltonian that is accurate to second order in the inverse heavy mass is derived. It contains a new…
Molecular fragment or embedding methods are powerful techniques for overcoming scalability limitations in electronic structure theory by dividing large molecular systems into individual units that are small enough to be treated using…
An analytic approach to the electron transport phenomena in molecular devices is presented. Analyzed devices are composed of organic molecules attached to the two semi-infinite electrodes. Molecular system is described within the…
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…
Many prominent quantum computing algorithms with applications in fields such as chemistry and materials science require a large number of measurements, which represents an important roadblock for future real-world use cases. We introduce a…
The equation of motion coupled cluster singles and doubles model (EOM-CCSD) is an accurate, black-box correlated electronic structure approach to investigate electronically excited states and electron attachment or detachment processes. It…
We propose and simulate a protocol to evolve a quantum particle forward in time such that its trajectory closely matches that of the particle's Newtonian counterpart. Using short bursts of Schr\"odinger time-evolution interleaved with…
We study multipartite entanglement in non-equilibrium quantum phase transition (NEQPT) attainable in a coherently driven atomic ensemble undergoing collective decay. The NEQPT arises in the steady state of the system as the drive field…
We present a novel and cost-effective approach of using a second similarity transformation of the Hamiltonian to include the missing higher-order terms in the second-order approximate coupled cluster singles and doubles (CC2) model. The…
Recent advances in nanotechnology have enabled researchers to manipulate small collections of quantum mechanical objects with unprecedented accuracy. In semiconductor quantum dot qubits, this manipulation requires controlling the dot…
Variational hybrid quantum-classical algorithms are some of the most promising workloads for near-term quantum computers without error correction. The aim of these variational algorithms is to guide the quantum system to a target state that…
Quantum entanglement is a key resource in quantum technology, and its quantification is a vital task in the current Noisy Intermediate-Scale Quantum (NISQ) era. This paper combines hybrid quantum-classical computation and quasi-probability…
Machine learning has enabled the prediction of quantum chemical properties with high accuracy and efficiency, allowing to bypass computationally costly ab initio calculations. Instead of training on a fixed set of properties, more recent…
Electronic resonances are metastable states with finite lifetimes, encountered in processes such as photodetachment, electron transmission, and Auger decay. Resonances appear in Hermitian quantum mechanics as increased density of states in…
Nitrogen-vacancy centers in diamond show great potential as magnetic, electric and thermal sensors which are naturally packaged in a bio-compatible material. In particular, NV-based magnetometers combine small sensor volumes with high…
Equilibrium probes have been widely used in various noisy quantum metrology schemes. However, such an equilibrium-probe-based metrology scenario severely suffers from the low-temperature-error divergence problem in the weak-coupling regime.…
Repeated measurements as typically occurring in two- or multi-time correlators rely on von Neumann's projection postulate, telling how to restart the system after an intermediate measurement. We invoke the principle of deferred measurement…
We present a low-complexity algorithm to calculate the correlation energy of periodic systems in second-order M\o ller-Plesset perturbation theory (MP2). In contrast to previous approximation-free MP2 codes, our implementation possesses a…