相关论文: Polarized Gaussian basis sets from one-electron io…
We have proposed and demonstrated an effective scheme to steer both the electronic and molecular motions of hydrogen molecule and its isotopes. Our scheme lies in the idea of sub-cycle waveform shaping (SWS) with synthesizing coherent IR…
The ground-state energy, the effective mass and the number of virtual phonons of the optical large polaron confined strictly in one dimension have been estimated by using the generalized Gaussian approximation. The leading-order terms take…
We have applied the Finite Element Method to the self-consistent electronic structure calculations of molecules and solids for the first time. In this approach all the calculations are performed in "real space" and the use of non-uniform…
Relativistic atomic structure calculations are carried out in alkaline-earth-metal ions using a semiempirical-core-potential approach. The systems are partitioned into frozen-core electrons and an active valence electron. The core orbitals…
If the "Higgs mass" is not the physical mass of a real particle but rather an effective ultraviolet cutoff then a process energy dependence of this cutoff must be admitted. Precision data from at least two energy scale experimental points…
Positron binding energies in the negative ions H$^-$, F$^-$, Cl$^-$ and Br$^-$, and the closed-shell atoms Be, Mg, Zn and Ca, are calculated via a many-body theory approach developed by the authors [J.~Hofierka \emph{et al.} Nature~{\bf…
We present a novel theory and implementation for computing coupled electronic and quantal nuclear subsystems on a single potential energy surface, moving beyond the standard Born-Oppenheimer (BO) separation of nuclei and electrons. We…
We present results of high-precision calculations for a boron atom's properties using wave functions expanded in the explicitly correlated Gaussian basis. We demonstrate that the well-optimized 8192 basis functions enable a determination of…
We propose a means for constructing highly accurate equations of state (EOS) for elemental solids and liquids essentially from first principles, based upon a particular decomposition of the underlying condensed matter Hamiltonian for the…
The enriched finite element basis -- wherein the finite element basis is enriched with atom-centered numerical functions -- has recently been shown to be a computationally efficient basis for systematically convergent all-electron DFT…
Drachmann's regularization approach is implemented for floating explicitly correlated Gaussians (fECGs) and molecular systems. Earlier applications of drachmannized relativistic corrections for molecular systems were hindered due to the…
The lack of reliable atomic data can be a severe limitation in astrophysical modelling, in particular of events such as kilonovae that require information on all neutron-capture elements across a wide range of ionization stages. Notably,…
Molecular dynamics simulations of biomolecules have been widely adopted in biomedical studies. As classical point-charge models continue to be used in routine biomolecular applications, there have been growing demands on developing…
The combination of two-dimensional materials into heterostructures offers new opportunities for the design of optoelectronic devices with tunable properties. However, computing electronic and optical properties of such systems using…
Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…
The excitation energies and ionization potentials of the atoms in the first transition series are notoriously difficult to compute accurately. Errors in calculated excitation energies can range from 1--4 eV at the Hartree-Fock level, and…
The one-loop self-energy correction to the 1s electron g factor is evaluated to all orders in Z\alpha with an accuracy, which is essentially better than that of previous calculations of this correction. As a result, the uncertainty of the…
A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…
An analytical model of a single-atom electron source is presented, where electrons are created by near-threshold photoionization of an isolated atom. The model considers the classical dynamics of the electron just after the photon…
Simulations of the formation of galaxies, as well as ionisation models used to interpret observations of quasar absorption lines, generally either assume ionisation equilibrium or ignore the presence of the extra-galactic background (EGB)…