相关论文: An optimized twist angle to find the twist-average…
The tailored coupled cluster (TCC) approach is a promising ansatz that preserves the simplicity of single-reference coupled cluster theory, while incorporating a multi-reference wave function through amplitudes obtained from a preceding…
Structure factor twist averaging (sfTA) is a newer method that has been shown to reproduce twist-averaged (TA) CCSD energies for bulk systems at a low computational cost. In this work, we extend this method for the treatment of…
The vast spatial dimension of modern interconnected electricity grids challenges the tractability of the DC optimal power flow problem. Grid aggregation methods try to overcome this challenge by reducing the number of network elements. Many…
One of the most promising approaches of generating spin- and energy-entangled electron pairs is splitting a Cooper pair into the metal through spatially separated terminals. Utilizing hybrid systems with the energy-dependent barriers at the…
The uniform electron gas placed between two reservoirs is used as a model system for molecular junctions under an external bias. The energetics of the electron gas are calculated by generalizing the Thomas-Fermi-Dirac (TFD) model to…
The recently demonstrated unconventional superconductivity in twisted bilayer graphene (tBLG) opens the possibility for interesting applications of two-dimensional layers that involve correlated electron states. Here we explore the…
Recent disagreement between state-of-the-art quantum chemical methods, coupled cluster with single, double and perturbative triples excitations and fixed-node diffusion Monte Carlo, calls for systematic examination of possible sources of…
The $N$-point energy correlator measures the energy flux through $N$ detectors. We present a general framework that characterizes its full angular dependence in a series of \textit{spinning energy correlators}. These spinning correlators…
We propose and justify a new approach for fast calculation of the electrostatic interaction energy of clusters of charged particles in constrained energy minimization in the framework of rigid protein-ligand docking. Our ``blind search''…
We consider the problem of a degenerate electron gas in the background of a uniformly distributed positive charge, ensuring overall neutrality of the system, in the presence of non-commutativity. In contrast to previous calculations that…
With a transcorrelated Hamiltonian, we perform a many body perturbation (MBPT) calculation on the uniform electron gas in the high density regime. By using a correlation factor optimised for a single determinant Jastrow ansatz, the second…
We demonstrate a novel method for measuring the discrete energy spectrum of a quantum dot connected very weakly to a single lead. A train of voltage pulses applied to a metal gate induces tunneling of electrons between the quantum dot and a…
In this work we study the correlation energy of the quantized electron gas of uniform density at temperature $T=0$. To do so we utilize methods from classical statistical mechanics. The basis for this is the Feynman path integral for the…
We calculate the dynamic effective electron-electron interaction potential for a low density disordered two-dimensional electron gas. The disordered response function is used to calculate the effective potential where the scattering rate is…
We extend recent algebro-geometric results for coupled cluster theory of quantum many-body systems to the truncation varieties arising from the doubles approximation (CCD), focusing on the first genuinely nonlinear doubles regime of four…
We show that the expression of the high-density (i.e small-$r_s$) correlation energy per electron for the one-dimensional uniform electron gas can be obtained by conventional perturbation theory and is of the form $\Ec(r_s) = -\pi^2/360 +…
An ab initio approach formulated under an entropy-inspired repartitioning of the electronic Hamiltonian is presented. This ansatz produces orbital eigenvalues each shifted by entropic contributions expressed as subsets of scaled pair…
We calculate the `exact' potential corresponding to a one-dimensional interacting system of two electrons with a specific, tailored density. We use one-dimensional density-functional theory with a local-density approximation (LDA) on the…
The simultaneous treatment of static and dynamical correlations in strongly-correlated electron systems is a critical challenge. In particular, finding a universal scheme for identifying a single-particle orbital basis that minimizes the…
We report in this paper an implementation of 4-component relativistic Hamiltonian based Equation-of-Motion Coupled-Cluster with singles and doubles (EOM-CCSD) theory for the calculation of ionization potential (IP), electron affinity (EA)…