相关论文: Benchmarking density functional approximations for…

Asymmetric nuclear matter is investigated in the low density region below the nuclear saturation density. Microscopic calculations based on the Dirac Brueckner Hartree-Fock (DBHF) approach with realistic nucleon-nucleon potentials are used…

The response of the system, consisting of two kinds of opposite-charged fermions and their bound states (hydrogen-like atoms), to the perturbation by the external electromagnetic field in low particle kinetic energies region is studied.…

In a previous contribution (Mol. Phys. {\bf 103}, xxxx, 2005), we established the suitability of density functional theory (DFT) for the calculation of molecular anharmonic force fields. In the present work, we have assessed a wide variety…

We have developed a novel multiscale computational scheme to describe coupled dynamics of light electromagnetic field with electrons and atoms in crystalline solids, where first-principles molecular dynamics based on time-dependent density…

The accuracy of density-functional theory (DFT) is determined by the quality of the approximate functionals, such as exchange-correlation in electronic DFT and the excess functional in the classical DFT formalism of fluids. The exact…

We present a general computational protocol for the evaluation of extensive molecular response properties in complex environments within a polarizable quantum embedding framework. The approach extends multilevel density functional theory…

Long-range corrected (LC) hybrid functionals and asymptotically corrected (AC) model potentials are two distinct density functional methods with correct asymptotic behavior. They are known to be accurate for properties that are sensitive to…

Nuclear-spin-dependent (NSD) parity violating effects are studied for a number of diatomic molecules using relativistic Hartree-Fock and density functional theory and accounting for core polarization effects. Heavy diatomic molecules are…

Coupled-cluster calculations of static electronic dipole polarizabilities for 145 organic molecules are performed to create a reference data set. The molecules are composed from carbon, hydrogen, nitrogen, oxygen, fluorine, sulfur,…

Magnetic nanoparticles of gamma-Fe2O3 coated by organic molecules and suspended in liquid and solid matrices, as well as a non-diluted magnetic fluid have been studied by electron magnetic resonance (EMR) at 77-380 K. Slightly asymmetric…

We screen 4784 stable monolayers from the Computational 2D Materials Database (C2DB) and identify 57 ferromagnetic (FM) and 67 antiferromagnetic (AFM) compounds that should exhibit linear magnetoelectric (ME) effects. Using density…

Nowadays, magnetoresponsive soft materials, based not simply on magnetic nanoparticles, but rather on multiple components with distinct sizes and magnetic properties, both in liquid and polymeric carriers, are becoming more and more…

This paper concerns the asymptotic ground state properties of heavy atoms in strong, homogeneous magnetic fields. In the limit when the nuclear charge Z tends to infinity with the magnetic field B satisfying B >> Z^{4/3} all the electrons…

We present numerical experiments aimed to study the correlation between the magnetic field strength, $B$, and the density, $n$, in the cold atomic interstellar medium (CNM). We analyze 24 magneto-hydrodynamic models with different initial…

A benchmark ab initio and density functional (DFT) study has been carried out on the electron affinities of the first- and second-row atoms. The ab initio study involves basis sets of $spdfgh$ and $spdfghi$ quality, extrapolations to the…

We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…

We have developed a fully microscopic theory of magnetic properties of the prototype molecular magnet Mn12. First, the intra-molecular magnetic properties have been studied by means of first-principles density functional-based methods, with…

The accurate treatment of non-covalent interactions is necessary to model a wide range of applications, from molecular crystals to surface catalysts to aqueous solutions and many more. Quantum diffusion Monte Carlo (DMC) and coupled cluster…

Electric dipole moment (EDM) measurements using paramagnetic molecules have significantly advanced over the last decade. Traditionally, these experiments have been analyzed in terms of the electron EDM. However, paramagnetic molecules are…

We investigate the effects of a magnetic field on the dynamics of rotationally inelastic collisions of open-shell molecules ($^2\Sigma$, $^3\Sigma$, and $^2\Pi$) with closed-shell atoms. Our treatment makes use of the Fraunhofer model of…