Related papers: Tensor hypercontraction for fully self-consistent …
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…
Ultrafast optical control of quantum systems is an emerging field of physics. In particular, the possibility of light-driven superconductivity with ultrashort laser pulses has attracted much of attention. To identify non-equilibrium…
We use the spin-fermion model to describe the CuO$_2$ planes of the high-Tc superconductors. Using a large wavelength approach, we show that the ferromagnetic component of the Cu spin fluctuations couple to the oxygen holes producing a…
We propose a microscopical theory of superconductivity in CuO$_2$ layer within the effective two-band Hubbard model in the strong correlation limit. By applying a projection technique for the matrix Green function in terms of the Hubbard…
Computational difficulties aside, nonequilibrium Green's functions appear ideally suited for investigating the dynamics of central nuclear reactions. Many particles actively participate in those reactions. At the two energy extremes for the…
High-harmonic generation (HHG) in two-dimensional materials offers a compelling route toward compact extreme ultraviolet sources and probing electron dynamics on the attosecond scale. However, achieving precise control over the emission and…
Retrosynthesis prediction is one of the fundamental challenges in organic chemistry and related fields. The goal is to find reactants molecules that can synthesize product molecules. To solve this task, we propose a new graph-to-graph…
We develop a time dependent second order Green's function theory (GF2) for calculating neutral excited states in molecules. The equation of motion for the lesser Green's function (GF) is derived within the adiabatic approximation to the…
Long-range correlations, which are partially responsible for the observed fragmentation and depletion of low-lying single-particle strength, are studied in the Green's function formalism. The self-energy is expanded up to second order in…
We present two new developments for computing excited state energies within the $GW$ approximation. First, calculations of the Green's function and the screened Coulomb interaction are decomposed into two parts: one is deterministic while…
Suppression of rectification at metal--Mott-insulator interfaces, which is previously shown by numerical solutions to the time-dependent Schr\"odinger equation and experiments on real devices, is reinvestigated theoretically by…
A system of equations resulting from an approximation of the equation of motion of Green functions for correlated electron systems is usually solved using Matsubara technique. In this work we propose an alternative method which works…
The purpose of the paper is to suggest a new method which allows one to study multiple coherent reflection/transmissions by partially transparent interfaces (e.g. in multi-layer mesoscopic structures or grain boundaries in high-Tc's) in the…
In this paper, we report on a correctly scaling novel coupled cluster singles and doubles (CCSD) implementation for arbitrary high-spin open-shell states. The chosen cluster operator is completely spin-free, i.e. employs spatial…
In ab initio calculations of superconducting properties, the Coulomb repulsion is accounted for at the GW level and is usually computed in RPA, which amounts to neglecting vertex corrections both at the polarizability level and in the…
We develop in detail a new formalism [as a sequel to the work of T. Champel and S. Florens, Phys. Rev. B 75, 245326 (2007)] that is well-suited for treating quantum problems involving slowly-varying potentials at high magnetic fields in…
We present a comparison of various approximations to self-consistency in the GW method, including the one-shot G0W0 method, different quasiparticle self-consistency schemes, and the fully self-consistent GW (scGW) approach. To ensure an…
Transport measurements are one of the most widely used methods of characterizing small systems in chemistry and physics. When interactions are negligible, the current through quantum dots, nanowires, molecular junctions, and other submicron…
The two-time Green function method is employed to explore the effect of the biquadratic exchange interaction on the phase diagram of a $d$-dimensional spin-1 transverse XY model with single-ion anisotropy close to the magnetic-field-induced…
Environmental concerns are driving the search for greener yet efficient solvents. Supercritical CO2 (scCO2) is a promising candidate due to its non-toxicity and the potential for reusing CO2 emissions. It also offers a versatile range of…