相关论文: Regularized and Opposite spin-scaled functionals f…

We study the spin-spin and energy-energy correlation functions for the 2D Ising and 3-states Potts model with random bonds at the critical point. The procedure employed is the renormalisation group approach of the perturbation series around…

The chirality-induced spin selectivity (CISS) effect has been confirmed experimentally for a large class of organic molecules. Adequately modeling the effect remains a challenging task, with both phenomenological models and first-principle…

For excited nucleon states $N^*$ of arbitrary spin coupling to nucleon (N) and meson (M), we propose a Lorentz covariant orbital-spin (L-S) scheme for the effective $N^*NM$ couplings. To be used for the partial wave analysis of various…

Coupled-cluster theory with single and double excitations (CCSD) is a promising ab initio method for the electronic structure of three-dimensional metals, for which second-order perturbation theory (MP2) diverges in the thermodynamic limit.…

A major challenge in electrochemistry is to decouple the reactive intermediates of a catalytic cycle to optimise their energies independently. During the oxygen evolution reaction (OER), such energy interdependence results from the need to…

The scaling of fluctuations in the distribution of ground-state energies or costs with the system size N for Ising spin glasses is considered using an extensive set of simulations with the Extremal Optimization heuristic across a range of…

Combining highly coherent spin control with efficient light-matter coupling offers great opportunities for quantum communication and networks, as well as quantum computing. Optically active semiconductor quantum dots have unparalleled…

Electrolyte solutions play critical role in a vast range of important applications, yet an accurate and scalable method of predicting their properties without fitting to experiment has remained out of reach, despite over a century of…

The coherent Ising machine (CIM) enables efficient sampling of low-lying energy states of the Ising Hamiltonian with all-to-all connectivity by encoding the spins in the amplitudes of pulsed modes in an optical parametric oscillator (OPO).…

Second order M{\o}ller-Plesset perturbation theory (MP2) approximates the exact Hartree-Fock (HF) adiabatic connection (AC) curve by a straight line. Thus by using the deviation of the exact curve from the linear behaviour, we construct an…

We propose a scheme for the construction of charge and spin linear-response functions of an interacting electronic system via quantum phase estimation and statistical sampling on a quantum computer. By using the unitary decomposition of…

The original formulation (Phys. Rev. Lett. 119, 063002, 2017) of the natural orbital functional - second-order M{\o}ller-Plesset (NOF-MP2) method is based on the MP2 that uses the canonical Hartree-Fock molecular orbitals. The current work…

The inhomogeneous Singwi, Tosi, Land and Sjolander (ISTLS) correlation energy functional of Dobson, Wang and Gould [PRB {\bf 66} 081108(R) (2008)] has proved to be excellent at predicting correlation energies in semi-homogeneous systems,…

We present a scalable single-particle framework to treat electronic correlation in molecules and materials motivated by Green's function theory. We derive a size-extensive Brillouin-Wigner perturbation theory from the single-particle…

In recent years, Adiabatic Connection Interpolations developed within Density Functional Theory (DFT) have been found to provide satisfactory performances in the calculation of interaction energies when used with Hartree-Fock (HF)…

We compute the combined two and three loop order correction to the spin-spin correlation functions for the 2D Ising and q-states Potts model with random bonds at the critical point. The procedure employed is the renormalisation group…

The random-phase approximation with second-order screened exchange (RPA+SOSEX) is a model of electron correlation energy with two caveats: its accuracy depends on an arbitrary choice of mean field, and it scales as $\mathcal{O}(n^5)$…

Energy minimization of Ising spin-glasses has played a central role in statistical and solid-state physics, facilitating studies of phase transitions and magnetism. Recent proposals suggest using Ising spin-glasses for non-traditional…

Coordinate scaling of each spin density separately is considered in spin density functional theory. A virial theorem relates the spin-scaled correlation energy to the spin-scaled correlation potentials. An adiabatic connection formula…

A two-parameter extension of the density-scaled double hybrid approach of Sharkas et al. [J. Chem. Phys. 134, 064113 (2011)] is presented. It is based on the explicit treatment of a fraction of multideterminantal exact exchange. The…