相关论文: Capturing static and dynamic correlation with $\De…

Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…

Correlated driving-and-dissipation equation (CODDE) is an optimized complete second-order quantum dissipation approach, which is originally concerned with the reduced system dynamics only. However, one can actually extract the hybridized…

Dislocation dynamic is a typically gradient flow problem, and most of work solves it just as ODE, which means that the interacting energy of dislocations is ignored. We take the interaction energy into account and use it to introduce new…

It is widely believed that the emergence of slow glassy dynamics is encoded in a material's microstructure. First-principles theory [mode-coupling theory (MCT)] is able to predict the dramatic slowdown of the dynamics from only static…

First-principles dynamical CPA (Coherent-Potential Approximation) for electron correlations has been developed further by taking into account higher-order dynamical corrections with use of the asymptotic approximation. The theory is applied…

Recent years have seen the development of two types of non-local extensions to the single-site dynamical mean field theory. On one hand, cluster approximations, such as the dynamical cluster approximation, recover short-range…

Practical applications of fragment embedding and closely related local correlation methods critically depend on a judicious choice of a low-level theory to define the local embedding subspace and to capture long-range electrostatic and…

The standard field-theoretical procedure to study the effect of long wavelength fluctuations on a genuine second-order phase transition is applied to the Mode-Coupling-Theory (MCT) dynamical singularity at $T_c$ in the $\beta$ regime.…

The probability of non-radiative transitions in photochemical dynamics is determined by the derivative couplings, the couplings between different electronic states through the nuclear degrees of freedom. Efficient and accurate evaluation of…

We recently proposed a novel approach to converging electronic energies equivalent to high-level coupled-cluster (CC) computations by combining the deterministic CC($P$;$Q$) formalism with the stochastic configuration interaction (CI) and…

Orbital entropies, pair entropies, and mutual information have become popular tools for analysis of strongly correlated wave functions. They can quantitatively measure how strongly an orbital (e.g. from the DMRG active space) participates…

Molecular dynamics simulation is used to investigate the crystallization of a classical two-dimensional electron system, in which electrons interact with the Coulomb repulsion. From the positional and the orientational correlation…

This article presents a new numerical scheme for the discretization of dissipative particle dynamics with conserved energy. The key idea is to reduce elementary pairwise stochastic dynamics (either fluctuation/dissipation or thermal…

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…

The issue of orbital relaxation in computational core-hole spectroscopy, specifically x-ray absorption, has been a major problem for methods such as equation-of-motion coupled cluster with singles and doubles (EOM-CCSD). The…

While providing a highly accurate framework for simulating laser-induced many-electron dynamics in atom and molecules, including linear and nonlinear steady-state and transient absorption spectra, time-dependent coupled-cluster theory does…

The computationally expensive evaluation and storage of high-rank reduced density matrices (RDMs) has been the bottleneck in the calculation of dynamic correlation for multireference wave functions in large active spaces. We present a…

When the number of strongly correlated electrons becomes larger, the single-reference coupled-cluster (CC) CCSD, CCSDT, etc. hierarchy displays an erratic behavior, while traditional multi-reference approaches may no longer be applicable…

We develop an inertial coupling method for modeling the dynamics of point-like 'blob' particles immersed in an incompressible fluid, generalizing previous work for compressible fluids. The coupling consistently includes excess (positive or…

The non-relativistic static and dynamic dipole polarizabilities of hydrogen atom experiencing a cylindrical confinement are investigated. Two methods based on B-Splines are used for the computations of the energies and wavefunctions. The…