相关论文: Parameterized optimized effective potential for at…
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
Parametric couplings in engineered quantum systems are a powerful tool to control, manipulate and enhance interactions in a variety of platforms. It allows us to bring systems of different energy scales into communication with each other.…
A novel embedded atom method (EAM) potential for the Xi-phases of Al-Pd-Mn has been determined with the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are…
New, approximate, two-electron wavefunctions are introduced for the two-electron atoms (cations), which account remarkably well for the ground-state energies and the lowest-excxited states (where available). A new scheme of electronic…
Classical atomistic simulations based on interatomic potentials resolve lattice instabilities, defect nucleation, and microstructure evolution with high fidelity, but their accessible system sizes remain far below those required for…
The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and…
Large scale atomistic simulations with suitable interatomic potentials are widely employed by scientists or engineers of different areas. Quick generation of high-quality interatomic potentials is of urgent need under present circumstances,…
An effective formalism for quantum constrained systems is presented which allows manageable derivations of solutions and observables, including a treatment of physical reality conditions without requiring full knowledge of the physical…
In our work we construct a Hamiltonian, whose eigenstates approximate the solutions of the self-consistent Hartree-Fock equations for nonrelativistic atoms and ions. Its eigenvalues are given by completely algebraic expressions and the…
Parameterized quantum circuits play an essential role in the performance of many variational hybrid quantum-classical (HQC) algorithms. One challenge in implementing such algorithms is to choose an effective circuit that well represents the…
We present a model of a coupled bosonic atom-molecule system, using the recently developed c-field methods as the basis in our formalism. We derive expressions for the s-wave scattering length and binding energy within this formalism, and…
In effective field theory physical quantities, in particular observables, are expressed as a power series in terms of a small expansion parameter. For non-perturbative systems, for instance nuclear physics, this requires the…
It is shown that optimal network plans can be obtained, naturally, as a limit of easier problems of point allocations. These problems are obtained by minimizing the mass transportation on the set of atomic measures of prescribed number of…
In this paper we analyze a recently proposed approach for the construction of antisymmetric functions for atomic and molecular systems. It is based on the assumption that the main problems with Hartree-Fock wavefunctions stem from their…
We construct the potentials that describe the spectrum and decay of electromagnetic bound states of hadrons, and are consistent with ChPT. These potentials satisfy the matching condition which enables one to express the parameters of the…
The localized Hartree-Fock potential has proven to be a computationally efficient alternative to the optimized effective potential, preserving the numerical accuracy of the latter and respecting the exact properties of being…
The application of the optimized expansion for the quantum-mechanical propagation in the anharmonic potential $\lambda x^4$ is discussed for real and imaginary time. The first order results in the imaginary time formalism provide…
An effective set of the Hartree-Fock (HF) equations are derived for electrons of the muonic systems, i.e., molecules containing a positively charged muon, conceiving the muon as a quantum oscillator, which are completely equivalent to the…
Trapped atomic ensembles are convenient systems for quantum information storage in the long-lived sublevels of the electronic ground state and its conversion to propagating optical photons via stimulated Raman processes. Here we investigate…
The traditional framework of quantum metrology commonly assumes unlimited access to resources, overlooking resource constraints in realistic scenarios. As such, the optimal strategies therein can be infeasible in practice. Here, we…