Related papers: Explicitly correlated wave function for a boron at…
We perform a precision study of radii in Boron isotopes for multiple realistic interactions from chiral effective field theory. We obtain predictions of radii with combined many-body and interaction uncertainty quantification from ab initio…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
A method for constructing semianalytical strongly correlated wave functions for single and molecular quantum dots is presented. It employs a two-step approach of symmetry breaking at the Hartree-Fock level and of subsequent restoration of…
We present a new form of explicitly correlated wave function whose parameters are mainly linear, to circumvent the problem of the optimization of a large number of non-linear parameters usually encountered with basis sets of explicitly…
Variational, nonrelativisitic energies have been calculated for the ground state ($^3P_g$) and the lowest quintuplet state ($^5S_u$) of the carbon atom, with wavefunctions expressed in the basis of symmetry-projected, explicitly correlated…
We propose a class of variational Gaussian wavefunctions to describe Fr\"ohlich polarons at finite momenta. Our wavefunctions give polaron energies that are in excellent agreement with the existing Monte Carlo results for a broad range of…
Wave functions of a new functional kind have been proposed for Helium-like atoms in this work . These functions explicitly depend on interelectronic and hyperspherical coordinates. The best ground state energy for the Helium atom $…
A detailed formulation of the relativistic plane-wave Born approximation for inelastic collisions of charged particles with free atoms and positive ions is presented. The wave functions of the target atom or ion are calculated from a…
A new explicitly correlated functional form for expanding the wave function of an N-particle system with arbitrary angular momentum and parity is presented. We develop the projection-based approach, numerically exploited in our previous…
The variational procedure to construct compact and accurate wave functions for three-electron atoms and ions is developed. The procedure is based on the use of six-dimensional gaussoids written in the relative four-body coordinates $r_{12},…
The contribution of the proton polarizability to the ground state hyperfine splitting in the hydrogen atom is evaluated on the basis of isobar model and evolution equations for the parton distributions. The contributions of the Born terms,…
The ground-state hyperfine splitting values of high-Z boronlike ions are calculated. Calculation of the interelectronic-interaction contribution is based on a combination of the 1/Z perturbation theory and the large-scale…
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…
The ultrahigh thermal conductivity of boron arsenide makes it a promising material for next-generation electronics and optoelectronics. In this work, we report measured optical properties of cubic boron arsenide crystals including the…
We leverage the power of neural quantum states to describe the ground state wave function of solid and liquid atomic hydrogen, including both electronic and protonic degrees of freedom. For static protons, the resulting Born-Oppenheimer…
We demonstrate how to determine numerically nearly exact orthonormal orbitals that are optimal for evaluation of the energy of arbitrary (correlated) states of atoms and molecules by minimization of the energy Lagrangian. Orbitals are…
In this work we present a new method of approximating the continuum wavefunctions with a discrete basis set. This method aims to be at least compatible with other well known methods of the electronic structure theory to describe processes…
We have investigated the correction to the hyperfine structure of heavy multicharged ions, which is connected with the nuclear-polarization effect caused by the unpaired bound electron. Numerical calculations are performed for hydrogenlike…
The argon spectral function is constructed and applied to neutrino-argon cross section computations in the plane wave impulse approximation with the Pauli blocking final state interaction effect taken into account. The approximations of the…
The semi-exponential basis set of radial functions (A.M. Frolov, Physics Letters A {\bf 374}, 2361 (2010)) is used for variational computations of bound states in three-electron atomic systems. It appears that semi-exponential basis set has…