相关论文: Frontier Orbitals and Quasiparticle Energy Levels …
We use a mapping of the quasi-2D electron liquid to a classical fluid and use the hypernetted-chain equation inclusive of bridge corrections, i.e., CHNC, to calculate the electron pair-distribution functions and exchange-correlation…
We present results for the electronic structure of plutonium by using a recently developed quasiparticle self-consistent $GW$ method (\qsgw). We consider a paramagnetic solution without spin-orbit interaction as a function of volume for the…
The calculation of caloric properties such as heat capacity, Joule-Thomson coefficients and the speed of sound by classical force-field-based molecular simulation methodology has received scant attention in the literature, particularly for…
Two sets of measurements utilizing hot-wire anemometry and oil film interferometry for flat-plate turbulent boundary layers, exposed to various controlled adverse and favorable pressure gradients, are used to evaluate history effects of the…
Motivated by a number of recent experimental studies we have revisited the problem of the microscopic calculation of the quasiparticle self-energy and many-body effective mass enhancement in a two-dimensional electron liquid. Our systematic…
Knowledge of the frontier levels' alignment prior to photo-irradiation is necessary to achieve a complete quantitative description of H$_2$O photocatalysis on TiO$_2$(110). Although H$_2$O on rutile TiO$_2$(110) has been thoroughly studied…
Quasiparticle calculations are performed to investigate the electronic band structures of various polymorphs of Hf and Zr oxides. The corrections with respect to density-functional-theory results are found to depend only weakly on the…
A recently proposed approach for performing electronic-structure calculations on crystalline insulators in terms of localized orthogonal orbitals is applied to the oxides of lithium and sodium, Li2O and Na2O. Cohesive energies, lattice…
We study leading-order many-body effects of longitudinal optical (LO) phonons on electronic properties of one-dimensional quantum wire systems. We calculate the quasiparticle properties of a weakly polar one dimensional electron gas in the…
Fronts and near-inertial waves are energetic motions in the upper ocean that can interact and provide a route for kinetic energy (KE) dissipation of balanced oceanic flows. A quasilinear model is developed to study the KE exchanges between…
We calculate the photoionization with excitation-to photoionization ratios for atomic helium and heliumlike ions at intermediate values of the photon energies. The final state interactions between the electrons are included in the lowest…
Recent molecular simulation and integral equation results alkali-halide ion pair potentials-of-mean-force in water are discussed. Dielectric model calculations are implemented to check that these models produce that characteristic structure…
The quasilinear particle flux arising from gyrokinetic instabilities is calculated in the electrostatic and collisionless approximation, keeping the geometry of the magnetic field arbitrary. In particular, the flux of electrons and heavy…
We have studied theoretically the tunneling between two edges of Quantum Hall liquids (QHL) of different filling factors, $\nu_{0,1}=1/(2 m_{0,1}+1)$, with $m_0 \geq m_1\geq 0$, through two separate point contacts in the geometry of…
According to extensive experimental findings, the Ginzburg temperature $t_{G}$ for ionic fluids differs substantially from that of nonionic fluids [Schr\"oer W., Weig\"{a}rtner H. 2004 {\it Pure Appl. Chem.} {\bf 76} 19]. A theoretical…
Thermochemistry of gas-phase ion-water clusters together with estimates of the hydration free energy of the clusters and the water ligands are used to calculate the hydration free energy of the ion. Often the hydration calculations use a…
We investigate the convergence of quasi-particle energies for periodic systems to the thermodynamic limit using increasingly large simulation cells corresponding to increasingly dense integration meshes in reciprocal space. The…
Starting from a collective description of the incompressible fractional quantum Hall liquid as an elastic medium that supports gapped neutral excitations I show that the one-electron spectral function of this system exhibits a sharp peak at…
The calculation of quasi-particle spectra based on the GW approximation is extended to systems of hundreds of atoms, thus expanding the size range of current approaches by more than one order of magnitude. This is achieved through an…
We have developed a new type of self-consistent scheme within the $GW$ approximation, which we call quasiparticle self-consistent $GW$ (QS$GW$). We have shown that QS$GW$ rather well describes energy bands for a wide-range of materials,…