Related papers: Pseudopotentials for correlated electron systems
We demonstrate the generation of Coulomb-correlated pair, triple and quadruple states of free electrons by femtosecond photoemission from a nanoscale field emitter inside a transmission electron microscope. Event-based electron spectroscopy…
The exact Dirac equation for the energy-dependent Coulomb (EDC) potential including a Coulomb-like tensor (CLT) potential has been studied in the presence of spin and pseudospin (p-spin) symmetries with arbitrary spin-orbit quantum number…
The key to optical analogy to a multi-particle quantum system is the scalable property. Optical elds modulated with pseudorandom phase sequences is an interesting solution. By utilizing the properties of pseudorandom sequences, mixing…
Dipolar Bose and Fermi gases, which are currently being studied extensively experimentally and theoretically, interact through anisotropic, long-range potentials. Here, we replace the long-range potential by a zero-range pseudo-potential…
The contact interaction is often used in modeling ultracold atomic gases, although it leads to pathological behavior arising from the divergence of the many-body wavefunction when two particles coalesce. This makes it difficult to use this…
The underdoped cuprate superconductors are characterized by the opening of the pseudogap, while such an aspect of the pseudogap effect should be reflected in the low-energy electronic structure (LEES). Here the effect of the pseudogap on…
II-VI and III-V tetrahedral semiconductors have significant potential for novel optoelectronic applications. In the present work, some of the optical and electronic properties of these groups of semiconductors have been studied using a…
Effective low-energy Hamiltonians for several different families of iron-based superconductors are compared after deriving them from the downfolding scheme based on first-principles calculations. Systematic dependences of the derived model…
Quantum Monte Carlo and quantum chemistry techniques are used to investigate pseudopotential models of the lithium hydride (LiH) molecule. Interatomic potentials are calculated and tested by comparing with the experimental spectroscopic…
A self-energy-functional approach is applied to construct cluster approximations for correlated lattice models. It turns out that the cluster-perturbation theory (Senechal et al, PRL 84, 522 (2000)) and the cellular dynamical mean-field…
Accurate ab initio calculations of the energy levels of the superheavy elements Z=112 are presented. Relativistic Hartree-Fock and configuration interaction methods are combined with the many-body perturbation theory to construct the…
We investigate pseudogap phenomena in the 2D electron system. Based on the mode-mode coupling theory of antiferromagnetic (AFM) and $d_{x^2-y^2}$-wave superconducting ($d$SC) fluctuations, single-particle dynamics is analyzed. For the…
We formulate an ab initio downfolding scheme for electron-phonon coupled systems. In this scheme, we calculate partially renormalized phonon frequencies and electron-phonon coupling, which include the screening effects of high-energy…
The $^6$He+$^{12}$C elastic scattering data at beam energies of 3, 38.3 and 41.6 MeV/nucleon are studied utilizing the microscopic optical potentials obtained by a double-folding procedure and also by using those inherent in the high-energy…
The strong-coupling Eliashberg theory plus vertex correction is used to calculate the maps of transition temperature (Tc) in parameter-space characterizing superconductivity. Based on these Tc maps, complex crossover behaviors are found…
Ab initio electronic structure methods give accurate results for small systems, but do not scale well to large systems. Chemical insight tells us that molecular functional groups will behave approximately the same way in all molecules,…
The theoretical investigation of spectral functions and pseudogap in systems with strongly correlated electrons is discussed, with the emphasis on the single-band t-J model as relevant for superconducting cuprates. The evidence for the…
We calculate the one-electron Green's function of the 2D attractive Hubbard model by coupling the electrons to pair fluctuations. The latter are approximated by homogeneous amplitude fluctuations and phase correlations corresponding to the…
We present a systematic study for understanding the relation between electronic correlation and superconductivity in C60 and aromatic compounds. We derived, from first principles, extended Hubbard models for twelve compounds; fcc K3C60,…
Implementation of Effective Core Potentials (ECPs) into the molecular scattering suite UKRmol+ is presented together with a set of calculations for a range of targets relevant for plasma modeling. Continuum description in scattering and…