相关论文: W3 theory: robust computational thermochemistry in…

Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry. We introduce a composite strategy that adds machine learning corrections to…

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.…

Ultrafast transient reflectivity changes caused by collective and single particle excitations in the quasi one-dimensional charge-density wave (CDW) semiconductor K0.3MoO3 are investigated with optical pump-probe spectroscopy. The…

Co-based superalloys in the Co-Al-W system exhibit coherent L12 Co3(Al,W) \gamma' precipitates in an fcc Co \gamma matrix, analogous to Ni3Al in Ni-based systems. Unlike Ni3Al however, experimental observations of Co3(Al,W) suggest that it…

The search for new \emph{ab initio} models rapidly delivering accurate excited state energies and properties is one of the most active research lines of theoretical chemistry. Along with these methodological developments, the performances…

High-precision tests of fundamental symmetries are looking for the parity- (P), time-reversal- (T) violating electric dipole moment of the electron (eEDM) as proof of physics beyond the Standard Model. Particularly, in polyatomic molecules,…

The thermodynamic behavior of QCD matter at high temperature is currently studied by lattice QCD theory. The main features are the fast rise of the energy density $\epsilon$ around the critical temperature $T_c$ and the large trace anomaly…

The atmospheric reaction of H$_2$S with Cl has been reinvestigated to check if, as previously suggested, only explicit dynamical computations can lead to an accurate evaluation of the reaction rate because of strong recrossing effects and…

Using first-principles calculations, we analyze the structural properties of tungsten trioxide WO3 . Our calculations rely on density functional theory and the use of the B1-WC hybrid functional, which provides very good agreement with…

We report the first investigation of the performance of EOM-CC4 -- an approximate equation-of-motion coupled-cluster model which includes iterative quadruple excitations -- for vertical excitation energies in molecular systems. By…

We extend the CCSDTQ implementation in CFOUR to UHF and ROHF references and demonstrate its efficiency. We apply it to basis set convergence of post-CCSDT(Q) corrections for the W4-08 thermochemical dataset. Convergence of…

We propose a method, called as thick-target transmission (T3) method, to obtain an excitation function of interaction cross sections. In an ordinal experiment to measure the excitation function of interaction cross sections by the…

Polymorphs are distinct structural forms of the same compound and offer unique opportunities to tailor material properties without altering chemical composition. In particular, the polymorphs of WO$_3$ have been widely explored for their…

In this work, we introduce a correction to the unitary coupled cluster method with single and double excitations (UCCSD) that incorporates the effects of missing triple excitations through a treatment that is correct through fifth-order in…

Low-order perturbation corrections to the electronic grand potential, internal energy, chemical potential, and entropy of a gas of noninteracting, identical molecules at a nonzero temperature are determined numerically as the…

We present a theory to predict the structure and thermodynamics of mixtures of colloids of different diameters, building on our earlier work [J. Chem. Phys. 145, 074904 (2016)] that considered mixtures with all particles constrained to have…

In the context of high-accuracy computational thermochemistry, the valence CCSD correlation component of molecular atomization energies present the most severe basis set convergence problem, followed by the (T) component. In the present…

Here we demonstrate workably accurate estimation of optical excitation threshold for large systems comprising of hundreds of atoms through an anti-causally corrected(ACC) real-time dynamics(RTD) approach implemented in a minimal…

To expand the existing QUEST database of accurate vertical transition energies [\href{https://doi.org/10.1002/wcms.1517}{V\'eril et al.~\textit{WIREs Comput.~Mol.~Sci.} \textbf{2021}, \textit{11}, e1517}], we have modeled more than 100…

We investigate the basis-set convergence of electronic correlation energies calculated using coupled cluster theory and a recently proposed finite basis-set correction technique. The correction is applied to atomic and molecular systems and…