Related papers: Determining minimum energy conical intersections b…
Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…
Systems of particles interacting with "stealthy" pair potentials have been shown to possess infinitely degenerate disordered hyperuniform classical ground states with novel physical properties. Previous attempts to sample the infinitely…
We present a study of the two dimensional circular quantum dot model Hamiltonian using a range of quantum chemical ab initio methods. Ground and excited state energies are computed on different levels of perturbation theories including the…
We investigate multipartite entanglement in rings of arbitrary spins with antiferromagnetic interactions between nearest neighbors. In particular, we show that the non-degenerate ground state of rings formed by an even number ($N$) of spins…
We present a minimalist, symmetry-guided interaction for microscopic cluster models based on Wigner-$SU(4)$ symmetry. Retaining only an $SU(4)$-invariant two-body attraction and a local three-body repulsion, this framework is implemented…
This work presents a first time accurate calculation of the magnetic dipole hyperfine structure constants for the ground state and some low-lying excited states of Pb$^+$. By comparing different levels of approximation with experimental…
Quantum computers have the potential to advance material design and drug discovery by performing costly electronic structure calculations. A critical aspect of this application requires optimizing the limited resources of the quantum…
We present systematic and comprehensive correlated-electron calculations of the linear photoabsorption spectra of small neutral closed- and open-shell sodium clusters (Na_{n}, n=2-6), as well as closed-shell cation clusters (Na_{n}^{+},…
There are several applications in computational biophysics which require the optimization of discrete interacting states; e.g., amino acid titration states, ligand oxidation states, or discrete rotamer angles. Such optimization can be very…
With non-invasive methods, we investigate ground and excited states of a lateral quantum dot. Charge detection via a quantum point contact is used to map the dot dynamics in a regime where the current through the dot is too low for…
Quantum computation offers significant potential for accelerating the simulation of molecules and materials through algorithms such as quantum phase estimation (QPE). However, the expected speedup in ground-state energy estimation depends…
Energy-filtered quantum states are promising candidates for efficiently simulating thermal states. We explore a protocol designed to transition a product state into an eigenstate located in the middle of the spectrum; this is achieved by…
We study theoretically interaction potentials and low energy collisions between different alkali atoms and alkali ions. Specifically, we consider systems like X + Y$^{+}$, where X(Y$^{+})$ is either Li(Cs$^+$) or Cs(Li$^+$), Na(Cs$^+$) or…
Many scientific problems seek to find the ground state in a rugged energy landscape, a task that becomes prohibitively difficult for large systems. Within a particular class of problems, however, the short-range correlations within energy…
Clustering is a technique for the analysis of datasets obtained by empirical studies in several disciplines with a major application for biomedical research. Essentially, clustering algorithms are executed by machines aiming at finding…
Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In particular, identifying such MECs in multi-component alloys…
An iterative version of the qubit coupled cluster (QCC) method [I.G. Ryabinkin et al., J. Chem. Theory Comput. 14, 6317 (2019)] is proposed. The new method seeks to find ground electronic energies of molecules on noisy intermediate-scale…
We aim to describe the cluster states of nuclear systems starting with a realistic interaction, which is a challenge of modern nuclear theories. Here, the short-range correlation of realistic interaction is treated by employing the damping…
Quantum technologies exploiting bipartite entanglement could be made more efficient by using states having the minimum amount of energy for a given entanglement degree. Here, we study how to generate these states in the case of a bipartite…
Many recent experimental ultrafast spectroscopy studies have hinted at non-adiabatic dynamics indicating the existence of conical intersections, but their direct observation remains a challenge. The rapid change of the energy gap between…