相关论文: W4 theory for computational thermochemistry: in pu…

This paper presents a classification of generator excitation waveforms using principal component analysis (PCA) and machine learning models, including logistic regression, random forest, and gradient boosting decision trees (GBDT). Building…

Taking into account nucleon-nucleon gravitational interaction, higher-order terms of symmetry energy, pairing interaction, and neural network corrections, a new BW4 mass model has been developed, which more accurately reflects the…

Contributions from connected quintuple excitations in coupled cluster theory can reach the 0.5 kcal/mol range, important enough to matter in accurate computational thermochemistry, yet the very steep $\propto N^{12}$ CPU time scaling…

Ab initio quantum chemical methods for accurately computing interactions between molecules have a wide range of applications but are often computationally expensive. Hence, selecting an appropriate method based on accuracy and computational…

By judicious use of extrapolations to the 1-particle basis set limit and $n$-particle calibration techniques, total atomization energies of molecules with up to four heavy atoms can be obtained with calibration accuracy (1 kJ/mol or better,…

Obtaining the values of the coupling constants of the low energy effective theory corresponding to QCD, compatible with experimental data, even in the (vector) mesonic sector from (the ${\cal M}$-theory uplift of) a UV-complete string…

Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…

We present a calculation of the next-to-leading-order QCD and electroweak corrections to WWW production with leptonically decaying $\mathrm{W}$ bosons at the LHC, fully taking into account off-shell contributions, intermediary resonances,…

Ab initio methods based on the second-order and higher connected moments, or cumulants, of a reference function have seen limited use in the determination of correlation energies of chemical systems throughout the years. Moment-based…

In this paper, we extend the framework of improved version of simplified method to take into account the tensor contribution ($i$SMT) and propose AQCM-T, tensor version of antisymmetrized quasi cluster model (AQCM). Although AQCM-T is…

The recently developed semistochastic heat-bath configuration interaction (SHCI) method is a systematically improvable selected configuration interaction plus perturbation theory method capable of giving essentially exact energies for…

The thermodynamic entropy of coarse-grained (CG) models stands as one of the most important properties for quantifying the missing information during the CG process and for establishing transferable (or extendible) CG interactions. However,…

The analytic gradient theory for both iterative and non-iterative coupled-cluster approximations that include connected quadruple excitations is presented. These methods include, in particular, CCSDT(Q), which is an analog of the well-known…

We present a relativistic correction scheme to improve the accuracy of 1s core-level binding energies calculated from Green's function theory in the $GW$ approximation, which does not add computational overhead. An element-specific…

An efficient all-electron G$^0$W$^0$ method and a quasiparticle selfconsistent GW (QSGW) method for molecules are proposed in the molecular orbital space with the full random phase approximation. The convergence with basis set is examined.…

Homogeneous droplet nucleation has been studied for almost a century but has not yet been fully understood. In this work, we used the density gradient theory (DGT) and considered the influence of capillary waves (CW) on the predicted…

We report an all-electron, atomic orbital (AO) based, two-component (2C) implementation of the $GW$ approximation (GWA) for closed-shell molecules. Our algorithm is based on the space-time formulation of the GWA and uses analytical…

In this paper we study the Single Top and W boson associated photoproduction via the main reaction $\rm pp\rightarrow p\gamma p\rightarrow pW^{\pm}t+Y$ at the 14 TeV Large Hadron Collider (LHC) up to next-to-leading order (NLO) QCD level…

Ten years ago, Liu and co-workers measured pair-correlated product speed and angular distributions for the OH+CH4/CD4 reactions at the collision energy of ~ 10 kcal/mol [B. Zhang, W. Shiu, J. J. Lin and K. Liu, J. Chem. Phys 122, 131102…

The electron pair approximation offers a resource efficient variational quantum eigensolver (VQE) approach for quantum chemistry simulations on quantum computers. With the number of entangling gates scaling quadratically with system size…