相关论文: Pseudopotential contributions to the quadrupole mo…
Vacuum polarisation (VP) and electron self energy (SE) are implemented and evaluated as quantum electrodynamic (QED) corrections in a (quasi-relativistic) two-component zeroth order regular approximation (ZORA) framework. For VP, the…
Atomic effective pseudopotentials enable atomistic calculations at the level of accuracy of density functional theory for semiconductor nanostructures with up to fifty thousand atoms. Since they are directly derived from ab-initio…
We present a method to constrain local charge multipoles within density-functional theory. Such multipoles quantify the anisotropy of the local charge distribution around atomic sites and can indicate potential hidden orders. Our method…
We give a detailed analysis of the origin of spurious divergences and finite steps that have been recently identified in particle-number restoration calculations within the nuclear energy density functional framework. We isolate two…
The pseudopotential theory is extended to the Bogoliubov-de Gennes equations to determine the excess energy when one atom is added to the trapped superfluid Fermi system with even number of atoms. Particular attention is paid to systems…
The impact of targeted replacement of individual terms in empirical force fields is quantitatively assessed for pure water, dichloromethane (DCM), and solvated K$^+$ and Cl$^-$ ions. For the electrostatics, point charges (PCs) and machine…
We calculate the optical phonon correction to the binding energy of electrons to donors in cubic materials. Previous theories calculated the Rydberg energy reduced by the effective mass and the static dielectric function. They omitted an…
Nucleon electric dipole moments originating from strong CP-violation are being calculated by several groups using lattice QCD. We revisit the finite volume corrections to the CP-odd nucleon matrix elements of the electromagnetic current,…
At energies much less than the electron mass $m$ the effects of quantum fluctuations in the vacuum due to virtual electron loops can be included by extending the Maxwell Lagrangian by additional non-renormalizable terms corresponding to the…
Molecular dipole moments of analytic density-functional theory are investigated. The effect of element-dependent exchange potentials on these moments are examined by comparison with conventional quantum-chemical methods and experiment for…
For the kinetic energy of 1d model finite systems the leading corrections to local approximations as a functional of the potential are derived using semiclassical methods. The corrections are simple, non-local functionals of the potential.…
Point defects play a key role in determining semiconductor properties, such as electrical conductivity and photoluminescence, and often enable functional behavior. Accurate first-principles supercell simulations of point defects require…
The classical Maxwell-Dirac and Maxwell-Klein-Gordon theories admit solutions of the field equations where the corresponding electric current vanishes in the causal complement of some bounded region of Minkowski space. This poses the…
The ground X1{\Sigma}+ state potential energy curve (PEC) and dipole moment curve (DMC) of CO molecule have been revisited within the framework of the relativistic coupled-cluster approach, which incorporates non-perturbative single,…
We propose a formalism to take account of the correction of the spatial fluctuations to the local self-energy obtained by the dynamical mean-field approximation. For this purpose, the approximate dynamical susceptibility in the framework of…
A new equation of state relating the macroscopic quadrupole moment density $Q$ to the gradient of the field $\nabla E$ in an isotropic fluid is derived: $Q = \alpha_Q(\nabla E - U \nabla.E/3)$, where the quadrupolarizability $\alpha_Q$ is…
Internal energies, enthalpies, phonon dispersion curves, and superconductivity of atomic metallic hydrogen are calculated. The (standard) use pseudopotentials in density-functional theory are compared with full (Coulomb)-potential…
Multipole expansions have been often used for extracting cosmological information from anisotropic quantities in observation. However, which basis of the expansion is best suited to quantify the anisotropies is not a trivial question in any…
Distributed point charge models (DCM) and their minimal variants (MDCM) have been integrated with tools widely used for condensed-phase simulations, including a virial-based barostat and a slow-growth algorithm for thermodynamic…
On the basis of quasipotential approach in quantum electrodynamics we calculate vacuum polarization and quadrupole corrections in first and second orders of perturbation theory in hyperfine structure of P-states in muonic deuterium. All…