相关论文: Third-order algebraic diagrammatic construction th…

We describe an implementation of Hedin's GW approximation for molecules and clusters, the complexity of which scales as O(N^3) with the number of atoms. Our method is guided by two strategies: i) to respect the locality of the underlying…

We analytically compute, in the first Born approximation for symmetric and asymmetric coplanar geometries, the triple differential cross sections for electron-impact ionization of hydrogen atom in the metastable 2S-state at both low and…

Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…

Several competing artificial compressibility methods for the incompressible flow equations are examined using the high-order flux reconstruction method. The established artificial compressibility method (ACM) of \citet{Chorin1967} is…

We present the formulation and implementation of triples correction scheme to the relativistic equation-of-motion coupled-cluster method for ionization potential. Both full and partial triples correction schemes are implemented using the…

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…

We studied the electronic band structure of the low-index fcc Ag surfaces (001), (110) and (111), by using the empirical tight-binding method in addition with the surface Green function matching method. We report the energy values for…

This work presents a Green's function approach, originally implemented in graphene with well-defined edges, to the surface of a strong 3D Topological Insulator (TI) with a sequence of proximitized superconducting (S) and ferromagnetic (F)…

Roles of electron correlation effects in the determination of attachment energies, magnetic dipole hyperfine structure constants and electric dipole (E1) matrix elements of the low-lying states in the singly charged cadmium ion (Cd$^+$)…

The accuracy of the Faddeev random phase approximation (FRPA) method is tested by calculating the total and ionization energies of a set of light atoms up to Ar. Comparisons are made with the results of coupled-cluster singles and doubles…

For a three-electron system with finite-strength interactions confined to a one-dimensional harmonic trap, we solve the Schroedinger equation analytically to obtain the exact solutions, from which we construct explicitly the simultaneous…

We study inelastic electron tunneling through a molecular junction using the non-equilibrium Green function (NEGF) formalism. The effect of the mutual influence between the phonon and the electron subsystems on the electron tunneling…

The pair-coupled-cluster doubles (pCCD) method has emerged as a viable approach for quantum-chemical studies of strongly correlated systems. Despite its lower formal scaling (O(N$^4$)) compared to other versions of coupled cluster (CC)…

Ionization potentials, excitation energies, transition properties, and hyperfine structure constants of the low-lying $3p^6 3d^{9} \ ^2D_{5/2}$, $3p^6 3d^{9} \ ^2D_{3/2}$, $3p^5 3d^{10} \ ^2P_{3/2}$ and $3p^5 3d^{10} \ ^2P_{1/2}$ atomic…

An accurate expression of the kinetic energy density of an electronic distribution in terms of the single particle reduced density matrix for atomic and molecular systems is a long-standing problem in electron structure theory. Existing…

We analyze behavior of correlated electrons described by Hubbard-like models at intermediate and strong coupling. We show that with increasing interaction a pole in a generic two-particle Green function is approached. The pole signals…

Electrode-electrolyte interfaces are crucial for electrochemical energy conversion and storage. At these interfaces, the liquid electrolytes form electrical double layers (EDLs). However, despite more than a century of active research, the…

The accurate prediction of ionization potentials (IPs) is central to understanding molecular reactivity, redox behavior, and spectroscopic properties. While vertical IPs can be accessed directly from electronic excitations at fixed nuclear…

We expand the quantum mechanical wavefunction in a complete set of square integrable orthonormal basis such that the matrix representation of the Hamiltonian operator is tridiagonal and symmetric. Consequently, the matrix wave equation…

Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…