相关论文: Calculation of ionization within the close-couplin…

We reconsider the ordinary impurity effect on the transition temperature $T_{c}$ of superconductors using the Eliashberg formalism. It is shown that the correspondence principle, which relates strong-coupling and weak-coupling theories,…

An equation of state for the domain extending from hot gases to cool-dense fluids is formulated for a hydrogen-helium mixture. The physical processes take account of temperature ionization and dissociation, electron degeneracy, Coulomb…

Recently developed analytic approximation for the equation of state of fully ionized nonideal electron-ion plasma mixtures [Potekhin et al., Phys. Rev. E, 79, 016411 (2009); arXiv:0812.4344], which covers the transition between the weak and…

In a series of two articles, we propose a comprehensive mathematical framework for Coupled-Cluster-type methods. In this second part, we analyze the nonlinear equations of the single-reference Coupled-Cluster method using topological degree…

We report a complete implementation of the coupled-cluster method with single, double, and triple excitations (CCSDT) where tensor decompositions are used to reduce its scaling and overall computational costs. For the decomposition of the…

We present a method to compute the photoionization spectra of atoms and molecules in linear response time-dependent density functional theory. The electronic orbital variations corresponding to ionized electrons are expanded on a basis set…

We re-examine the self-phoresis of a particle that releases(removes) pairs of ions into(from) the electrolyte solution. We show analytically that in the linear regime the mathematical description of this system maps onto that of the…

The article deals with the extension of the relativistic double-ionization equation-of-motion coupled-cluster (DI-EOMCC) method [H. Pathak et al. Phys. Rev. A 90, 010501(R) (2014)] for the molecular systems. The Dirac-Coulomb (DC)…

We formulate a patch test consistent atomistic-to-continuum coupling (a/c) scheme that employs a second-order (potentially higher-order) finite element method in the material bulk. We prove a sharp error estimate in the energy-norm, which…

A quasi classical approximation to quantum mechanical scattering in the Moeller formalism is developed. While keeping the numerical advantage of a standard Classical--Trajectory--Monte--Carlo calculation, our approach is no longer…

The coupled-channels method has been a standard tool in analyzing heavy-ion fusion reactions at energies around the Coulomb barrier. We investigate three simplifications usually adopted in the coupled-channels calculations. These are i) the…

The tailored coupled cluster (TCC) approach is a promising ansatz that preserves the simplicity of single-reference coupled cluster theory, while incorporating a multi-reference wave function through amplitudes obtained from a preceding…

In order to explore the effects of high levels of electron correlation on the real-time coupled cluster formalism and algorithmic behavior, we introduce a time-dependent implementation of the CC3 singles, doubles and approximate triples…

A general formalism for the calculation of the differential cross section and polarization observables, for the process of deuteron electrodisintegration, is developed in the framework of relativistic impulse approximation. A detailed…

Crank-Nicolson (C-N) Method combined with $ B $-spline basis set can be used in both time-dependent and time-independent calculations of the photoionization cross sections of atoms and molecules. For time-independent systems, it is found…

A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X$^-$, X = F-At) in water. This approach is based on electronic structure calculations combining the relativistic…

We treat the non-relativistic Compton scattering process in which an incoming photon scatters from an N-electron many-body state to yield an outgoing photon and a recoil electron, without invoking the commonly used frameworks of either the…

Ultrahigh rate performance of active particles used in lithium-ion battery electrodes has been revealed by single-particle measurements, which indicates a huge potential for developing high-power batteries. However, the charging/discharging…

Thomson scattering in non-ideal (collision-dominated) two-component plasmas is calculated accounting for electron-ion collisions as well as electron-electron correlations. This is achieved by using a novel interpolation scheme for the…

We report our successful implementation of the full fledged relativistic equation of motion coupled cluster (EOMCC) method. This method is employed to compute the principal ionization potentials (IPs) of closed-shell rare gas atoms, He-like…