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A linear algebraic method named the shifted conjugate-orthogonal-conjugate-gradient method is introduced for large-scale electronic structure calculation. The method gives an iterative solver algorithm of the Green's function and the…
We derive a generalization of the Destri - De Vega equation governing the scaling functions of some excited states in the Sine-Gordon theory. In particular configurations with an even number of holes and no strings are analyzed and their UV…
Within the numerically exact solution to the Dicke model proposed previously, we study the quantum criticality in terms of the ground-state (GS) energy, fidelity, and the order parameter. The finite size scaling analysis for the average…
The Green-function technique, termed the irreducible Green functions (IGF) method, that is a certain reformulation of the equation-of motion method for double-time temperature dependent Green functions is presented. This method was…
In this work, the low rank approximation concept is extended to the non-equilibrium Green's function (NEGF) method to achieve a very efficient approximated algorithm for coherent and incoherent electron transport. This new method is applied…
The Green's function has been an indispensable tool to study many-body systems that remain one of the biggest challenges in modern quantum physics for decades. The complicated calculation of Green's function impedes the research of…
We present the first hardware implementation of electrostatic interaction energies using a trapped-ion quantum computer. As test system for our computation, we focus on the reduction of $\mathrm{NO}$ to $\mathrm{N}_2\mathrm{O}$ catalyzed by…
This work examines the accuracy and precision of X-ray absorption spectra computed with a multireference approach that combines generalized active space (GAS) references with the driven similarity renormalization group (DSRG). We employ the…
With the aim of describing bound and continuum states for diatomic molecules, we develop and implement a spectral method that makes use of Generalized Sturmian Functions (GSF) in prolate spheroidal coordinates. In order to master all…
The Hierarchical Schur Complement method (HSC), and the HSC-extension, have significantly accelerated the evaluation of the retarded Green's function, particularly the lesser Green's function, for two-dimensional nanoscale devices. In this…
We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…
Excited states of molecules lie in the heart of photochemistry and chemical reactions. The recent development in quantum computational chemistry leads to inventions of a variety of algorithms that calculate the excited states of molecules…
A new scheme has been proposed to solve the B.E. condenstates in terms of Green's function approach. It has been shown that the radial wave function of two interacting atoms, moving in a common harmonic oscillator potential modified by an…
We present a molecular extension of our recently proposed Green's function embedding method, interacting-bath dynamical embedding theory (ibDET), for computing charged excitation energies at the $GW$ and EOM-CCSD levels. Starting from…
In this paper a new method is presented for the formulation and solution of two-time, response-excitation moment equations for a nonlinear dynamical system excited by colored, Gaussian or non-Gaussian processes. Starting from equations for…
The concept of effective order is a popular methodology in the deterministic literature for the construction of efficient and accurate integrators for differential equations over long times. The idea is to enhance the accuracy of a…
We present a novel hybrid quantum/classical (QM/MM) approach to the calculation of charged excitations in molecular solids based on the many-body Green's function $GW$ formalism. Molecules described at the $GW$ level are embedded into the…
In this work, we propose an efficient computational scheme for first-principle quantum transport simulations to evaluate the open-boundary conditions. Its partitioning differentiates from conventional methods in that the contact self-energy…
Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…
Nonequilibrium Green's functions provide a powerful tool for computing the dynamical response and particle exchange statistics of coupled quantum systems. We formulate the theory in terms of the density matrix in Liouville space and…