相关论文: A correction method for the pair density to get cl…
We present a correction method for the density of states (DOS) obtained from the generalized ensemble simulations. The DOS is proportionally corrected to match the exact values and/or good approximations known for the system. We demonstrate…
As shown by Overhauser and others, accurate pair densities for the uniform electron gas may be found by solving a two-electron scattering problem with an effective screened electron-electron repulsion. In this work we explore the extension…
Analytic approximations to the ground-state energy of closed-shell quantum dots (number of electrons from 2 to 210) are presented in the form of two-point Pade approximants. These Pade approximants are constructed from the small- and…
Recent progress in calculations of QED radiative corrections to parity nonconservation in atoms is reviewed. The QED vacuum polarization, the self-energy corrections and the vertex corrections are shown to be described very reliably by…
We present a density functional scheme for calculating the pair density (PD) by means of the correlated wave function. This scheme is free from both of problems related to PD functional theory, i.e., (a) the need to constrain the…
Vacuum polarization screening corrections to the ground state energy of two-electron ions are calculated in the range $Z=20-100$. The calculations are carried out for a finite nucleus charge distribution.
The random phase approximation (RPA) systematically overestimates the magnitude of the correlation energy and generally underestimates cohesive energies. This originates in part from the complete lack of exchange terms, which would…
Radiative corrections to the muon decay spectrum due to soft and virtual electron--positron pairs are calculated.
The ADAPT-VQE approach is used to solve the neutron-proton pairing problem in atomic nuclei. This variational approach is considered today as one of the most powerful methods to iteratively find the ground state of a many-body problem,…
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…
A new efficient numerical algorithm for interacting fermion systems is proposed and examined in detail. The ground state is expressed approximately by a linear combination of numerically chosen basis states in a truncated Hilbert space. Two…
The basis-set correction method based on density-functional theory consists in correcting the energy calculated by a wave-function method with a given basis set by a density functional. This basis-set correction density functional…
A method to evaluate the particle-phonon coupling (PC) corrections to the single-particle energies in semi-magic nuclei, based on the direct solution of the Dyson equation with PC corrected mass operator, is presented. It is used for…
A few approximate schemes to solve the Hedin equations self-consistently introduced in (Phys. Rev. B 94, 155101 (2016)) are explored and tested for the 3D electron gas at metallic densities. We calculate one electron spectra, dielectric…
Through detailed comparisons between Embedded Atom Method (EAM) and first-principles calculations for Al, we find that EAM tends to fail when there are large electron density gradients present. We attribute the observed failures to the…
Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase approximation (RPA) or second-order…
Radiative corrections to the parity-violating asymmetry measured in elastic electron-proton scattering are analyzed in the framework of the Standard Model. We include the complete set of one-loop contributions to one quark current…
Classical shadow tomography offers a scalable route to estimating properties of quantum states, but the resulting reduced density matrices (RDMs) often violate constraints that ensure they represent $N$-electron states -- known as…
Exchange of two neutrinos (as well as other fermions) generates a long-range parity-violating (PV) potential of the form $\sim G^2/r^5$, with characteristic range $\hbar/(2m_\nu c)$. In atomic systems the corresponding matrix elements…
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…