Related papers: Parameterized optimized effective potential for at…
The atomic cluster expansion (ACE) has been highly successful for the parameterisation of symmetric (invariant or equivariant) properties of many-particle systems. Here, we generalize its derivation to anti-symmetric functions. We show how…
We combine the parameterization method for invariant manifolds with the finite element method for elliptic PDEs,to obtain a new computational framework for high order approximation of invariant manifolds attached to unstable equilibrium…
This letter is about effective approximation for a stochastic parabolic equation with a large potential in a periodic medium. Under a condition on the spectral properties of the associated cell problem, we prove that the solution can be…
Quadratic trapping potentials are widely used to experimentally probe biopolymers and molecular machines and drive transitions in steered molecular-dynamics simulations. Approximating energy landscapes as locally quadratic, we design…
Parameter fitting of data to a proposed equation almost always consider these parameters as independent variables. Here, the method proposed optimizes an arbitrary number of variables by the minimization of a function of a single variable.…
A framework is introduced for expressing electromagnetic (EM) potentials and fields of single atomic or molecular emitters modeled as oscillating dipoles, which follows a recently proposed method for solving inhomogeneous wave equations for…
We report Hartree-Fock (HF) based pseudopotentials suitable for plane-wave calculations. Unlike typical effective core potentials, the present pseudopotentials are finite at the origin and exhibit rapid convergence in a plane-wave basis;…
We study the localization and addressability of ultra cold atoms in a combined parabolic and periodic potential. Such a potential supports the existence of localized stationary states and we show that using a radio frequency field allows to…
We present a program called potfit which generates an effective atomic interaction potential by matching it to a set of reference data computed in first-principles calculations. It thus allows to perform large-scale atomistic simulations of…
We study the out-of-equilibrium dynamics of non-interacting atoms confined within a one-dimensional harmonic trap triggered by dragging an external long-range potential through the system. The symmetry-breaking nature of this moving…
To harness the potential of noisy intermediate-scale quantum devices, it is paramount to find the best type of circuits to run hybrid quantum-classical algorithms. Key candidates are parametrized quantum circuits that can be effectively…
The transfer matrix formalism is implemented in the form of the multiple collision technique to account for dissipative transmission processes by using complex potentials in several models of atomic chains. The absorption term is rigorously…
Interatomic potentials are essential to go beyond ab initio size limitations, but simulation results depend sensitively on potential parameters. Forward propagation of parameter variation is key for uncertainty quantification, whilst…
A parameter method is introduced in order to estimate the relationship among the various variables of a system in equilibrium, where the potential energy functions are incompletely known or the quantum mechanical calculations very…
We take an additional step towards the optimization of the novel finite-range pseudopotential at constrained Hartree-Fock-Bogolyubov level and implement an optimization procedure within an axial code using harmonic oscillator basis. We…
A one-electron Schroedinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single-…
A new method is presented to reconstruct the potential of a quantum mechanical many-body system from observational data, combining a nonparametric Bayesian approach with a Hartree-Fock approximation. A priori information is implemented as a…
Two possibile applications of the optimized expansion for the free energy of the quantum-mechanical anharmonic oscillator are discussed. The first method is for the finite temperature effective potential; the second one, for the classical…
We benchmark three standard approximations for the many-body problem -- the Hartree-Fock, projected Hartree-Fock, and random phase approximations -- against full numerical configuration-interaction calculations of the electronic structure…
The coefficients of interatomic potential of simple form Exp-6 for neon are obtained. Repulsive part is calculated ab-initio in the Hartree-Fock approximation using the basis of atomic orbitals orthogonalized exactly on different lattice…