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Non-adiabatic molecular dynamics (NAMD) simulations have become an indispensable tool for investigating excited-state dynamics in solids. In this work, we propose a general framework, N$^2$AMD which employs an E(3)-equivariant deep neural…
In order to describe excitable reaction-diffusion systems, we derive a two-dimensional model with a Hopf and a semilocal saddle-node homoclinic bifurcation. This model gives the theoretical framework for the analysis of the saddle-node…
We point out that superconducting quantum computers are prospective for the simulation of the dynamics of spin models far from equilibrium, including nonadiabatic phenomena and quenches. The important advantage of these machines is that…
In this paper a formalism for studying the dynamics of quantum systems coupled to classical spin environments is reviewed. The theory is based on generalized antisymmetric brackets and naturally predicts open-path off-diagonal geometric…
We study nonparametric clustering of smooth random curves on the basis of the L2 gradient flow associated to a pseudo-density functional and we show that the clustering is well-defined both at the population and at the sample level. We…
The thermodynamic properties of vector (O(2) and Complex Spherical) models with four-body interactions are analyzed. When defined in dense topologies, these are effective models for the nonlinear interaction of scalar fields in the presence…
In this paper, we present a parallel computing method for the coupled-cluster singles and doubles (CCSD) in periodic systems. The CCSD in periodic systems solves simultaneous equations for single-excitation and double-excitation amplitudes.…
Numerous numerical studies have shown that geminal-based methods are a promising direction to model strongly correlated systems with low computational costs. Several strategies have been introduced to capture the missing dynamical…
The simulation of molecular electronic structure is an important application of quantum devices. Recently, it has been shown that quantum devices can be effectively combined with classical supercomputing centers in the context of the…
For settling the problem with rotating turbulence modelling, a quasi-dynamic one-equation subgrid-scale (SGS) model is proposed in this paper. Considering the key role of the joint cascade of kinetic energy and helicity in rotating…
We present a non-perturbative framework for deriving effective Hamiltonians that describe low-energy excitations in quantum many-body systems. The method combines block diagonalization based on the Cederbaum--Schirmer--Meyer transformation…
We evaluate the dependence of the cluster correlation length r_c on the mean intercluster separation D_c, for three models with critical matter density, vanishing vacuum energy (Lambda = 0) and COBE normalized: a tilted CDM (tCDM) model…
The structure of oxide-supported metal nanoclusters plays an essential role in their sharply enhanced catalytic activity over bulk metals. Simulations provide the atomic-scale resolution needed to understand these systems. However, the…
Although useful to extract excitation energies of states of double-excitation character in time-dependent density functional theory that are missing in the adiabatic approximation, the frequency-dependent kernel derived earlier [J. Chem.…
The goal of this paper is to propose a new mathematical model for the combined effect of different treatments and lifestyles on the glucose-insulin dynamics of Type 2 diabetes (T2D) patients. The model gives the possibility to take into…
We extend the DeePMD neural network architecture to predict electronic structure properties necessary to perform non-adiabatic dynamics simulations. While learning the excited state energies and forces follows a straightforward extension of…
Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different…
A relativistic version of the coupled-cluster single-double (CCSD) method is developed for atoms with a single valence electron. In earlier work, a linearized version of the CCSD method (with extensions to include a dominant class of triple…
The excited states of polyatomic systems are rather complex, and often exhibit meta-stable dynamical behaviors. Static analysis of reaction pathway often fails to sufficiently characterize excited state motions due to their highly…
Deep subspace clustering based on auto-encoder has received wide attention. However, most subspace clustering based on auto-encoder does not utilize the structural information in the self-expressive coefficient matrix, which limits the…