Related papers: An efficient method to evaluate energy variances f…
In the case of the one-electron Dirac equation with a point nucleus the Virial Theorem (VT) states that the ratio of the kinetic energy to potential energy is exactly $-1$, a ratio that can be an independent test of the accuracy of a…
The Configuration Interaction (CI) method using a large Laguerre basis restricted to l = 0 orbitals is applied to the calculation of the He ground state. The maximum number of orbitals included was 60. The numerical evidence suggests that…
A functional $E_{xc}[\rho(\r,\epsilon)]$ is presented, in which the exchange and correlation energy of an electron gas depends on the local density of occupied states. A simple local parametrization scheme is proposed, entirely from first…
Energy-based models are a simple yet powerful class of probabilistic models, but their widespread adoption has been limited by the computational burden of training them. We propose a novel loss function called Energy Discrepancy (ED) which…
The calculation of excited state energies of electronic structure Hamiltonians has many important applications, such as the calculation of optical spectra and reaction rates. While low-depth quantum algorithms, such as the variational…
We review the Lorentz integral transform coupled-cluster method for the calculation of the electric dipole polarizability. We benchmark our results with exact hyperspherical harmonics calculations for 4He and then we move to a heavier…
We investigate asymmetric nuclear matter with two- and three-nucleon interactions based on chiral effective field theory, where three-body forces are fit only to light nuclei. Focusing on neutron-rich matter, we calculate the energy for…
We report a variational approach to the nonlinearly screened interaction of charged particles with a many-electron system. This approach has been developed by introducing a modification of the Schwinger variational principle of scattering…
This paper presents a fortran program to solve diverse few-body problems with the stochastic variational method. Depending on the available computational resources the program is applicable for $N=2-3-4-5-6-...$-body systems with $L=0$…
We define the concept of energy-variational solutions for the Ericksen--Leslie equations in three spatial dimensions. This solution concept is finer than dissipative solutions and satisfies the weak-strong uniqueness property. For a certain…
The rich phenomenology of quantum many-body systems such as atomic nuclei is complex to interpret. Often, the behaviour (e.g. evolution with the number of constituents) of measurable/observable quantities such as binding or excitation…
The neutron-matter equation of state constrains the properties of many physical systems over a wide density range and can be studied systematically using chiral effective field theory (EFT). In chiral EFT, all many-body forces among…
The calculation of potential energy surfaces for quantum dynamics can be a time consuming task -- especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm…
The problem is addressed of defining the values of functions, whose variables tend to infinity, from the knowledge of these functions at asymptotically small variables close to zero. For this purpose, the extrapolation by means of different…
Quantum optimization algorithms offer a promising route to finding the ground states of target Hamiltonians on near-term quantum devices. None the less, it remains necessary to limit the evolution time and circuit depth as much as possible,…
By judicious use of extrapolations to the 1-particle basis set limit and $n$-particle calibration techniques, total atomization energies of molecules with up to four heavy atoms can be obtained with calibration accuracy (1 kJ/mol or better,…
The analysis of correlation energy of the simplest first approximation of a variational method for the intrashell states of two-electron atoms is the purpose of the present work. This method allows to divide energy of atom on Coulomb and…
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…
We calculate the energy per particle in infinite neutron matter perturbatively using chiral N3LO two-body potentials plus N2LO three-body forces. The cutoff dependence of the predictions is investigated by employing chiral interactions with…
The electron and photon transport processes in spectroscopy techniques described by the invariant embedding theory is here revisited. We report a convergence method to obtain closed analytical solutions to the 3D integro-differential…