相关论文: A correctly scaling rigorously spin-adapted and sp…
We present an implementation for the use of Cholesky decomposition (CD) of two-electron integrals within the spin-free Dirac-Coulomb (SFDC) scheme that enables to perform high-accuracy coupled-cluster (CC) calculations at costs almost…
Accurate prediction of spin-state energy difference is crucial for understanding the spin crossover (SCO) phenomena and is very challenging for the density functional approximations, especially for the local and semi-local approximations,…
Iron-sulfur clusters comprise an important functional motif of the catalytic centers of biological systems, capable of enabling important chemical transformations at ambient conditions. This remarkable capability derives from a notoriously…
We incorporate a solver for the fragment problem with accuracy beyond coupled cluster singles and doubles (CCSD) into the previously proposed static embedding framework, MPCC. To this end, we employ a CCSDT solver for the fragment…
We review recent progress in understanding the different spatial broken symmetries that occur in the normal states of the family of charge-transfer solids (CTS) that exhibit superconductivity (SC), and discuss how this knowledge gives…
We present a novel and efficient implementation of coupled-cluster with singles and doubles (CCSD) analytic gradients that combines the Cholesky decomposition (CD) of electron-repulsion integrals with the exploitation of Abelian point-group…
Motivated by the recent Ge hole spin qubit experiments, we construct and study a two-leg spin ladder from a quantum dot array with spin-orbit couplings (SOCs), aiming to uncover the many-body phase diagrams and provide concrete guidance for…
Asymptotic behavior of the anomalous dimensions of Wilson operators with high spin and twist is governed in planar N=4 SYM theory by the scaling function which coincides at strong coupling with the energy density of a two-dimensional…
As the first component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for isolated…
Selected configuration interaction (SCI) methods are currently enjoying a resurgence due to several recent developments which improve either the overall computational efficiency or the compactness of the resulting SCI vector. These recent…
We investigate a novel approach to approximate tensor-network contraction via the exact, matrix-free decomposition of full tensor-networks. We study this method as a means to eliminate the propagation of error in the approximation of…
Working with nuclear magnetic resonance (NMR) in quadrupolar spin systems, in this paper we transfer the concept of atomic coherent state to the nuclear spin context, where it is referred to as pseudo-nuclear spin coherent state…
An electrodynamical coupled cluster (CC) methodology starting from a covariant formalism and an equal time approximation, and finally based on the Dirac-Fock picture of the electron and positron fields and Coulomb gauge, is given here. The…
We consider an electron confined in a gated nanowire quantum dot (NQD) with arbitrarily strong spin-orbit coupling (SOC) and weak static magnetic field, and treat the latter as a perturbation to seek the maximal spin-motion entangled states…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
Spin models like the Heisenberg Hamiltonian effectively describe the interactions of open-shell transition-metal ions on a lattice and can account for various properties of magnetic solids and molecules. Numerical methods are usually…
We study on-shell scattering amplitudes for continuous-spin particles (CSPs). Poincar\'e invariance, little-group $ISO(2)$ covariance, analyticity, and on-shell factorisation (unitarity) impose stringent conditions on these amplitudes. We…
We propose an algorithm to obtain numerically approximate solutions of the direct Ising problem, that is, to compute the free energy and the equilibrium observables of spin systems with arbitrary two-spin interactions. To this purpose we…
In two remarkable recent papers, hep-th/0610248 and hep-th/0610251, the complete planar perturbative expansion was proposed for the universal function of the coupling, f(g), appearing in the dimensions of high-spin operators of the N=4 SYM…
In semiconductor nanostructures, spin blockade (SB) is the most scalable mechanism for electrical spin readout, requiring only two bound spins for its implementation. In conjunction with charge sensing techniques, SB has led to…