相关论文: MAP: an MP2 accuracy predictor for weak interactio…
Despite its reasonable accuracy for ground-state properties of semiconductors and insulators, second-order Moller-Plesset perturbation theory (MP2) significantly underestimates band gaps. Here, we evaluate the band gap predictions of…
Despite decades of practice, finite-size errors in many widely used electronic structure theories for periodic systems remain poorly understood. For periodic systems using a general Monkhorst-Pack grid, there has been no comprehensive and…
We revisit the extraction of $\alpha_s(M_\tau^2)$ from the QCDperturbative corrections to the hadronic $\tau$ branching ratio, using an improved fixed-order perturbation theory based on the explicit summation of all renormalization-group…
We study the adiabatic connection that has as weak-coupling expansion the M{\o}ller-Plesset perturbation series, generalizing to the open-shell case previous closed-shell results for the large-coupling limit. We first focus on the hydrogen…
We propose estimators for dynamic second order response theory in coarse grained variables for driven out-of-equilibrium subsystems. The error is controlled through the the notion of subsystem spectral gap for the convergence of coarse…
The adaptive perturbation method decomposes a Hamiltonian by the diagonal elements and non-diagonal elements of the Fock state. The diagonal elements of the Fock state are solvable but can contain the information about coupling constants.…
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 adiabatic approximation in quantum mechanics is considered in the case where the self-adjoint hamiltonian $H_0(t)$, satisfying the usual spectral gap assumption in this context, is perturbed by a term of the form $\epsilon H_1(t)$. Here…
We performed all-electron ab initio self-consistent field Hartree-Fock linear combination of atomic orbital, in which electronic correlation using density functional were included to perform electronic calculations in MgB2 new…
The Atom-Calibrated Basis-set Extrapolation (ACBE) method is introduced as a robust approach for extrapolating MP2 correlation energies from small basis sets. Unlike conventional extrapolation techniques, ACBE incorporates system- and…
We confront predictions of inflationary scenarios with the WMAP data, in combination with complementary small-scale CMB measurements and large-scale structure data. The WMAP detection of a large-angle anti-correlation in the…
In adiabatic quantum computing finding the dependence of the gap of the Hamiltonian as a function of the parameter varied during the adiabatic sweep is crucial in order to optimize the speed of the computation. Inspired by this challenge,…
${\cal H}^2$-matrix constitutes a general mathematical framework for efficient computation of both partial-differential-equation and integral-equation-based operators. Existing linear-complexity ${\cal H}^2$ matrix-matrix product (MMP)…
We adapt a variational procedure to calculate ground state properties of the Holstein model in the adiabatic limit. At strong coupling, this adaption leads to rapid convergence of results. The intermediate coupling regime is further handled…
The maximum a posteriori (MAP) configuration of binary variable models with submodular graph-structured energy functions can be found efficiently and exactly by graph cuts. Max-product belief propagation (MP) has been shown to be suboptimal…
Considering the worst-case scenario, junction tree algorithm remains the most general solution for exact MAP inference with polynomial run-time guarantees. Unfortunately, its main tractability assumption requires the treewidth of a…
Graphs are a highly expressive data structure, but it is often difficult for humans to find patterns from a complex graph. Hence, generating human-interpretable sequences from graphs have gained interest, called graph2seq learning. It is…
An adiabatic-connection fluctuation-dissipation theorem approach based on a range separation of electron-electron interactions is proposed. It involves a rigorous combination of short-range density functional and long-range random phase…
We investigate the adiabatic approximation to the exact-exchange kernel for calculating correlation energies within the adiabatic-connection fluctuation-dissipation framework of time-dependent density functional theory. A numerical study is…
The Homotopy Analysis Method (HAM) is a widely used analytical approach for solving nonlinear problems, yet its theoretical foundation lacks rigorous justification, and its intrinsic correlation with perturbation theory remains ambiguous,…