相关论文: Frontier Orbitals and Quasiparticle Energy Levels …
We develop a formalism to calculate the quasi-particle energy within the GW many-body perturbation correction to the density functional theory (DFT). The occupied and virtual orbitals of the Kohn-Sham (KS) Hamiltonian are replaced by…
Employing two state-of-the-art methods, multiconfiguration Dirac--Hartree--Fock and second-order many-body perturbation theory, highly accurate calculations are performed for the lowest 272 fine-structure levels arising from the $2s^{2}…
We present majority and minority radiofrequency (RF) spectra of strongly interacting imbalanced Fermi gases of Li-6. We observed a smooth evolution in the nature of pairing correlations from pairing in the superfluid region to polaron…
We compute the partition function and specific heat for a quantum mechanical particle under the influence of a quartic double-well potential non-perturbatively, using the semiclassical method. Near the region of bounded motion in the…
Employing simplified models in computer simulation is on the one hand often enforced by computer time limitations but on the other hand it offers insights into the molecular properties determining a given physical phenomenon. We employ this…
Atom-in-jellium calculations of the Einstein frequency were used to calculate the mean displacement of an ion over a wide range of compression and temperature. Expressed as a fraction of the Wigner-Seitz radius, the displacement is a…
We present a theory that is able to account quantitatively for the surface and interfacial tensions of different electrolyte solutions. It is found that near the interface, ions can be separated into two classes: the kosmotropes and the…
The use of atomically sized quantum systems as highly sensitive measuring devices represents an exciting and quickly growing research field. Here, we explore the properties of a quasiparticle formed by a mobile impurity interacting with a…
Ab initio wave-function-based methods are employed for the study of quasiparticle energy bands of zinc-blende ZnS, with focus on the Zn 3d "semicore" states. The relative energies of these states with respect to the top of the S 3p valence…
Computer simulations can provide mechanistic insight into ionic liquids (ILs) and predict the properties of experimentally unrealized ion combinations. However, ILs suffer from a particularly large disparity in the time scales of atomistic…
Laughlin quasiparticles are the elementary excitations of a highly-correlated fractional quantum Hall electron fluid. They have fractional charge and obey fractional statistics. The quasiparticles can propagate quantum-coherently in chiral…
We study the energetics and transport properties of polarons in the quasi-one dimensional electron system over the liquid helium surface. The localization lengths and the energy of the ground and excited states are calculated within the…
The phase diagram of water harbours many mysteries: some of the phase boundaries are fuzzy, and the set of known stable phases may not be complete. Starting from liquid water and a comprehensive set of 50 ice structures, we compute the…
Large-scale relativistic configuration-interaction method combined with many-body perturbation theory is consistently applied to calculations of the energy levels of the ground and inner-L-shell excited states of berylliumlike ions in the…
Quasiparticle states bound to the boundary of anisotropically paired superconductors, their contributions to the density of states and to the conductance of NIS junctions are studied both analytically and numerically. For smooth surfaces…
A number of tools have been developed to detect topological phase transitions in strongly correlated quantum systems. They apply under different conditions, but do not cover the full range of many-body models. It is hence desirable to…
Ab initio many-body perturbation theory within the $GW$ approximation is a Green's function formalism widely used in the calculation of quasiparticle excitation energies of solids. In what has become an increasingly standard approach,…
In the present letter, it is demonstrated how full configuration interaction (FCI) results in extended basis sets may be obtained to within sub-kJ/mol accuracy by decomposing the energy in terms of many-body expansions in the virtual…
A dielectric solvation model is applied to the prediction of the equilibrium ionization of liquid water over a wide range of density and temperature with the objective of calibrating that model for the study of ionization in water of…
A relativistic many-body method is developed to calculate energy and transition rates for multipole transitions in many-electron ions. This method is based on relativistic many-body perturbation theory (RMBPT), agrees with MCDF calculations…