相关论文: Third-order algebraic diagrammatic construction th…
The electron affinity (EA) of superheavy element Og is calculated by the use of the relativistic Fock-space coupled cluster (FSCC) and configuration interaction methods. The FSCC cluster operator expansion included single, double, and…
A double-index atomic partitioning of the molecular first-order density matrix is proposed. Contributions diagonal in the atomic indices correspond to atomic density matrices, whereas off-diagonal contributions carry information about the…
Through detailed comparisons between Embedded Atom Method (EAM) and first-principles calculations for Al, we find that EAM tends to fail when there are large electron density gradients present. We attribute the observed failures to the…
Using a path integral approach and bosonization, we calculate the low energy asymptotics of the one particle Green's function for a ``magnetically incoherent'' one dimensional strongly interacting electron gas at temperatures much greater…
An efficient low-order scaling method is presented for large-scale electronic structure calculations based on the density functional theory using localized basis functions, which directly computes selected elements of the density matrix by…
Fano-ADC is a family of ab initio methods for prediction of electronic decay widths in excited, singly- and doubly-ionized systems. It has been particularly successful in elucidating the geometry dependence of the inter-atomic decay widths…
High-entropy alloys (HEAs) exhibit exceptional catalytic performance due to their complex surface structures. However, the vast number of active binding sites in HEAs, as opposed to conventional alloys, presents a significant computational…
We derive an analytic connection between the screened self-consistent effective potential from density functional theory (DFT) and atomic effective pseudopotentials (AEPs). The motivation to derive AEPs is to address structures with…
Approximate exchange-correlation functionals built by modeling in a non-linear way the adiabatic connection (AC) integrand of density functional theory have many attractive features, being virtually parameters-free and satisfying different…
We present a new embedding scheme for the locally self-consistent method to study disordered electron systems. We test this method in a tight-binding basis and apply it to the single band Anderson model. The local interaction zone is used…
A numerical method for calculation electronic structure of a nanosystem composed of a pseudoisocyanine (PIC) molecule assembled on a silver nanoparticle is developed. The electronic structure of the silver nanoparticle containing 125 atoms…
Despite recent advances, systematic quantitative treatment of the electron correlation problem in extended systems remains a formidable task. Systematically improvable Green's function methods capable of quantitatively describing weak and…
We present a study of the structure and differential capacitance of electric double layers of aqueous electrolytes. We consider Electric Double Layer Capacitors (EDLC) composed of spherical cations and anions in a dielectric continuum…
The equation of motion method (EOM) for Green functions is one of the tools used in the analysis of quantum dot system coupled with metallic and superconducting leads. We investigate modified EOM, based on differentiation of double-time…
A generalized Green's function theory is developed to simulate the inelastic electron tunneling spectroscopy (IETS) of molecular junctions. It has been applied to a realistic molecular junction with an octanedithiolate embedded between two…
We derive a low-scaling $G_0W_0$ algorithm for molecules, using pair atomic density fitting (PADF) and an imaginary time representation of the Green's function and describe its implementation in the Slater type orbital (STO) based Amsterdam…
The ground-state energy, electron density, and related properties of ordinary matter can be computed efficiently when the exchange-correlation energy as a functional of the density is approximated semilocally. We propose the first meta-GGA…
We examine whether essence and quantitative aspects of electronic excitation spectra are correctly captured by an effective low-energy model constructed from an {\em ab initio} downfolding scheme. A global electronic structure is first…
We generalize the family of approximate momentum average methods to formulate a numerically exact, convergent hierarchy of equations whose solution provides an efficient algorithm to compute the Green's function of a particle dressed by…
The results are presented of a detailed combined experimental and theoretical investigation of the influence of coadsorbed electron-donating alkali atoms and the prototypical electron acceptor molecule TCNQ…