Related papers: Variational procedure for nuclear shell-model calc…
In this work, we introduce a new qubit mapping strategy for the Variational Quantum Eigensolver (VQE) applied to nuclear shell model calculations, where each Slater determinant (SD) is mapped to a qubit, rather than assigning qubits to…
The Atom-Calibrated Basis-set Extrapolation (ACBE) method is introduced as a robust approach for extrapolating MP2 correlation energies from small basis sets. Unlike conventional extrapolation techniques, ACBE incorporates system- and…
We investigate two kinds of extensions for the variational Monte Carlo (VMC) method with the Pfaffian in the nuclear shell-model calculations. One is the extension to odd-mass nuclei, for which we find a new Pfaffian expression of the VMC…
The ADAPT-VQE approach is used to solve the neutron-proton pairing problem in atomic nuclei. This variational approach is considered today as one of the most powerful methods to iteratively find the ground state of a many-body problem,…
Projection Monte Carlo calculations of lattice Chiral Effective Field Theory suffer from sign oscillations to a varying degree dependent on the number of protons and neutrons. Hence, such studies have hitherto been concentrated on nuclei…
Radiative corrections to reactions involving atoms or nuclei can become sensitive to the structure of the bound state. Generically, one encounters correlation functions of multiple currents which must satisfy Ward identities. At…
The interacting shell model, a configuration-interaction method, is a venerable approach for low-lying nuclear structure calculations; but it is hampered by the exponential growth of its basis dimension as one increases the single-particle…
Selected configuration interaction (SCI) methods have emerged as state-of-the-art methodologies for achieving high accuracy and generating benchmark reference data for ground and excited states in small molecular systems. However, their…
Quantum chemical calculations have attracted much attention as a practical application of quantum computing. Quantum computers can prepare superpositions of electronic states with various numbers of electrons on qubits. This special feature…
Matched-filtering for the identification of compact object mergers in gravitational-wave antenna data involves the comparison of the data stream to a bank of template gravitational waveforms. Typically the template bank is constructed from…
We derive the variational formulation of a gradient damage model by applying the energetic formulation of rate-independent processes and obtain a regularized formulation of fracture. The model exhibits different behavior at traction and…
Structure, function and dynamics of many biomolecular systems can be characterized by the energetic variational principle and the corresponding systems of partial differential equations (PDEs). This principle allows us to focus on the…
The exchange contribution to the energy of the hydrogen atom interacting with a proton is calculated from the polarization expansion of the wave function using the conventional surface-integral formula and two formulas involving volume…
The parameter derivative of the expectation value of the energy, $\partial E/\partial p$, is a key ingredient in variational quantum Monte Carlo (VMC) wave function optimization methods. In some cases, a na\"ive Monte Carlo estimate of this…
Results are presented for highly accurate ab initio variational calculation of the rotation - vibration energy levels of H2O2 in its electronic ground state. These results use a recently computed potential energy surface and the variational…
A shape sensitive, variational approach for the matching of surfaces considered as thin elastic shells is investigated. The elasticity functional to be minimized takes into account two different types of nonlinear energies: a membrane…
Shallow Water Moment Equations (SWME) are extensions to the well-known Shallow Water Equations (SWE) for the efficient modeling and numerical simulation of free-surface flows. While the SWE typically assume a depth-averaged vertical…
We propose an adaptive planewave method for eigenvalue problems in electronic structure calculations. The method combines a priori convergence rates and accurate a posteriori error estimates into an effective way of updating the energy…
Variational and perturbative relativistic energies are computed and compared for two-electron atoms and molecules with low nuclear charge numbers. In general, good agreement of the two approaches is observed. Remaining deviations can be…
In this paper, we consider the $\ell_0$ minimization problem whose objective function is the sum of $\ell_0$-norm and convex differentiable function. A variable metric type method which combines the PIHT method and the skill in quasi-newton…