相关论文: Low-Scaling Many-Body Green's Function Calculation…
This paper presents an improved immersed moving boundary model (IBM) for solving complex fluid-particle interactions in a coupled lattice Boltzmann method (LBM) and an adhesive discrete element method (DEM), using the "partially saturated…
The single particle Green's function provides valuable information on the momentum and energy-resolved spectral properties for a strongly correlated system. In large-scale numerical calculations using quantum Monte Carlo (QMC), dynamical…
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…
Hedin's scheme is solved with the inclusion of the vertex function ($GW\Gamma$) for a set of small molecules. The computational scheme allows for the consistent inclusion of the vertex both at the polarizability level and in the…
We present a real-time second-order Green's function (GF) method for computing excited states in molecules and nanostructures, with a computational scaling of $O(N_{\rm e}^3$), where $N_{\rm e}$ is the number of electrons. The cubic scaling…
Newly developed coupled-cluster (CC) methods enable simulations of ionization potentials and spectral functions of molecular systems in a wide range of energy scales ranging from core-binding to valence. This paper discusses results…
Coupled-cluster and Green's function theories are highly successful in treating many-body electron correlation, and there has been significant interest in identifying and leveraging connections between them. Here we present a diagrammatic…
Many-body functionals of the Green's function can provide fundamental advances in electronic-structure calculations, due to their ability to accurately predict both spectral and thermodynamic properties, such as angle-resolved photoemission…
Density matrix embedding theory (DMET) is a fully quantum-mechanical embedding method which shows great promise as a method of defeating the inherent exponential cost scaling of multiconfigurational wave function-based calculations by…
We discuss utilization of kinetic schemes for description of open interacting systems, focusing on vibrational energy relaxation for an oscillator coupled to a nonequilibirum electronic bath. Standard kinetic equations with constant rate…
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…
The imaginary-time Green's function is a building block of various numerical methods for correlated electron systems. Recently, it was shown that a model-independent compact orthogonal representation of the Green's function can be…
Site-occupation embedding theory (SOET) is a density-functional theory (DFT)-based method which aims at modelling strongly correlated electrons. It is in principle exact and applicable to model and quantum chemical Hamiltonians. The theory…
We present a non-equilibrium Green's functional approach to study the dynamics following a quench in weakly interacting Bose Hubbard model (BHM). The technique is based on the self-consistent solution of a set of equations which represents…
Understanding frictional phenomena is a fascinating fundamental problem with huge potential impact on energy saving. Such an understanding requires monitoring what happens at the sliding buried interface, which is almost inaccessible by…
Energy functionals of the Green's function can simultaneously provide spectral and thermodynamic properties of interacting electrons' systems. Though powerful in principle, these formulations need to deal with dynamical…
Semilocal exchange-correlation functionals are the most accurate, realistic and widely used ones to describe the complex many-electron effects of two-dimensional quantum systems. Beyond local density approximation, the generalized gradient…
In this paper, we propose a new Green's function embedding method called PEXSI-$\Sigma$ for describing complex systems within the Kohn-Sham density functional theory (KSDFT) framework, after revisiting the physics literature of Green's…
In this paper we develop a methodology for the mesoscale simulation of strong electrolytes. The methodology is an extension of the Fluctuating Immersed Boundary (FIB) approach that treats a solute as discrete Lagrangian particles that…
A quantum impurity attached to an interacting quantum wire gives rise to an array of of new phenomena. Using Bethe Ansatz we solve exactly models describing two geometries of a quantum dot coupled to an interacting quantum wire: a quantum…