相关论文: MAP: an MP2 accuracy predictor for weak interactio…

Mean aortic pressure (MAP) is a major determinant of perfusion in all organs systems. The ability to forecast MAP would enhance the ability of physicians to estimate prognosis of the patient and assist in early detection of hemodynamic…

In general correlated models, in addition to the usual adiabatic component with a spectral index n_ad1 there is another adiabatic component with a spectral index n_ad2 generated by entropy perturbation during inflation. We extend the…

We present a formulation of the multiconfigurational (MC) wave function symmetry-adapted perturbation theory (SAPT). The method is applicable to noncovalent interactions between monomers which require a multiconfigurational description, in…

We numerically examine divergences of the total energy in metallic systems of approximate many-body theories using Hartree--Fock as a reference, including perturbative (M\oller-Plesset, MP), coupled cluster (CC) and configuration…

We formulate here an approach to model reduction that is well-suited for linear time-invariant control systems that are stabilizable and detectable but may otherwise be unstable. We introduce a modified $\mathcal{H}_2$-error metric, the…

Objective: Create precise, structured, data-backed guidelines for type 2 diabetes treatment progression, suitable for clinical adoption. Research Design and Methods: Our training cohort was composed of patient (with type 2 diabetes) visits…

Approximate exchange-correlation functionals built by modeling in a non-linear way the adiabatic connection (AC) integrand of density functional theory have many attractive features, being virtually parameters-free and satisfying different…

We determine the symmetry of Cooper pairs, on the basis of the perturbation theory in terms of the Coulomb interaction $U$, for the two-dimensional Hubbard model on the square lattice. The phase diagram is investigated in detail. The…

In this paper, new results concerning the phenomenon of adiabatic trapping into resonance for a class of quasi-integrable maps with a time-dependent exciter are presented and discussed in detail. The applicability of the results about…

It is known that for multi-level time-dependent quantum systems one can construct superadiabatic representations in which the coupling between separated levels is exponentially small in the adiabatic limit. For a family of two-state systems…

We have studied the correlation potentials produced by various adiabatic connection models (ACM) for several atoms and molecules. The results have been compared to accurate reference potentials (coupled cluster and quantum Monte Carlo…

In this paper, we analyze the adiabatic crossing of a resonance for Hamiltonian systems when a double-resonance condition is satisfied by the linear frequency at an elliptic fixed point. We discuss in detail the phase-space structure on a…

Quantum chemical methods dealing with challenging systems while retaining low computational costs have attracted attention. In particular, many efforts have been devoted to developing new methods based on the second-order perturbation that…

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…

Without the use of any empirical fitting to experimental or high-level ab initio data, we present a double-hybrid density functional approximation for the exchange-correlation energy, combining the exact Hartree-Fock exchange and…

We consider adiabatic superconducting cells operating as an artificial neuron and synapse of a multilayer perceptron (MLP). Their compact circuits contain just one and two Josephson junctions, respectively. While the signal is represented…

We study in detail the first three leading terms of the large coupling-strength limit of the adiabatic connection that has as weak-interaction expansion the M{\o}ller-Plesset perturbation theory. We first focus on the H atom, both in the…

Adiabatic connection models (ACMs), which interpolate between the limits of weak and strong interaction, are powerful tools to build accurate exchange-correlation functionals. If the exact weak-interaction expansion from second-order…

Second-order Moller-Plesset perturbation theory (MP2) provides accurate correlation energies for periodic systems but suffers from finite-size errors (FSEs) that have inverse volume scaling due to the Coulomb kernel singularity in…

We propose an analytical method for the construction of Hartree-Fock phase diagrams for the (fermion) Hubbard model and various generalizations thereof. Such phase diagrams are traditionally constructed numerically, but we argue that, by…