Related papers: Initial Guesses for Multicomponent Mean-Field Meth…
The concept of fission barrier - a parameter which enters in quantitative estimates of various observables related to nuclear fission - is presented from the point of view of theory based on the picture of nuclear deformation and energy…
Computationally-guided material discovery is being increasingly employed using a descriptor-based screening through the calculation of a few properties of interest. A precise understanding of the uncertainty associated with first principles…
Quantum subspace diagonalization and quantum Krylov algorithms offer a feasible, pre- or early-fault tolerant alternative to quantum phase estimation for using quantum computers to estimate the low-lying spectra of quantum systems. However,…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Spacetime is foliated by spatial hypersurfaces in the 3+1 split of General Relativity. The initial value problem then consists of specifying initial data for all relevant fields on one such a spatial hypersurface. These fields are the…
Properties of nuclear and neutron matter are discussed in a nonlinear $\sigma$-$\omega$-$\rho$ mean-field approximation with self-interactions and mixing-interactions of mesons and baryons. The nonlinear interactions are renormalized by…
In the current noisy intermediate scale quantum era of quantum computation, available hardware is severely limited by both qubit count and noise levels, precluding the application of many current hybrid quantum-classical algorithms to…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
Response calculations in density functional theory aim at computing the change in ground-state density induced by an external perturbation. At finite temperature these are usually performed by computing variations of orbitals, which involve…
Quantum computers are expected to provide a ultimate solver for quantum many-body systems, although it is a tremendous challenge to achieve that goal on current noisy quantum devices. This work illustrated quantum simulations of ab initio…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…
Point-ion models have been extensively used to determine "hole numbers" at copper and oxygen sites in high-temperature superconducting cuprate compounds from measured nuclear quadrupole frequencies. The present study assesses the…
Quantum metrology holds the promise of an early practical application of quantum technologies, in which measurements of physical quantities can be made with much greater precision than what is achievable with classical technologies. In this…
A hallmark of the computational campaign in nuclear and particle physics is the lattice-gauge-theory program. It continues to enable theoretical predictions for a range of phenomena in nature from the underlying Standard Model. The…
Two self-consistent schemes involving Hedin's $GW$ approximation are studied for a set of sixteen different atoms and small molecules. We compare results from the fully self-consistent $GW$ approximation (SC$GW$) and the quasi-particle…
We propose a microscopic stochastic approach to improve description of nuclear dynamics beyond the mean-field approximation at low energies. It is shown that, for small amplitude fluctuations, the proposed model gives a result for the…
Ground state energy estimation in physical, chemical, and materials sciences is one of the most promising applications of quantum computing. In this work, we introduce a new hybrid approach that finds the eigenenergies by collecting…
The Empirical Interpolation Method (EIM) and its generalized version (GEIM) can be used to approximate a physical system by combining data measured from the system itself and a reduced model representing the underlying physics. In presence…
Although the realization of useful quantum computers poses significant challenges, swift progress in emerging quantum technologies is making this goal realistically approachable. In this context, one of the essential resources is quantum…
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…