相关论文: Linear-scaling generation of potential energy surf…
Accurate potential energy surfaces (PESs) have been determined for the $^3$A$'$ and $^3$A$''$ states of N$_2$O using electronic structure calculations at the multireference configuration interaction level with Davidson correction (MRCI+Q)…
The structure and dynamics of a molecular system is governed by its potential energy surface (PES), representing the total energy as a function of the nuclear coordinates. Obtaining accurate potential energy surfaces is limited by the…
We present an isotropic ab initio (para-H$_2$)$_4$ four-body interaction potential energy surface (PES). The electronic structure calculations are performed at the correlated coupled-cluster theory level, with single, double, and…
Photophysical and photochemical processes are ruled by the interplay between transient vibrational and electronic degrees of freedom, which are ultimately determined by the multidimensional potential energy surfaces (PESs). Differences…
The sensitivity of perturbation sensing can be effectively enhanced with higher-order exceptional points due to the nonlinear response to frequency splitting. However, the experimental implementation is challenging since all the parameters…
We have calculated the three-dimensional potential energy surface (PES) for the fission of compound nucleus $^{236}$U using the covariant density functional theory with constraints on the axial quadrupole and octupole deformations…
The potential energy surface (PES) of dissociative adsorption of H_2 on Pd(100) is investigated using density functional theory and the full-potential linear augmented plane wave (FP-LAPW) method. Several dissociation pathways are…
We propose a simple scheme to estimate potential energy surface (PES) with which the accuracy can be easily controlled and improved up to the level of the density functional theory (DFT) calculations. It is based on a model selection within…
This paper presents two new adiabatic, global potential energy surfaces (PESs) for the two lowest $^3A'$ and $^3A''$ electronic states of the O($^3P$)+H$_2$ system. For each of these states, ab initio electronic energies were calculated for…
In the present work, a multi-scale framework for neural network enhanced methods is proposed for approximation of function and solution of partial differential equations (PDEs). By introducing the multi-scale concept, the total solution of…
The role of numerical accuracy in training and evaluating neural network-based potential energy surfaces is examined for different experimental observables. For observables that require third- and fourth-order derivatives of the total…
We provide a concise review of the exponentially convergent multiscale finite element method (ExpMsFEM) for efficient model reduction of PDEs in heterogeneous media without scale separation and in high-frequency wave propagation. ExpMsFEM…
The accurate quantum chemical calculation of excited states is a challenging task, often requiring computationally demanding methods. When entire ground and excited potential energy surfaces (PESs) are desired, e.g., to predict the…
Modern general-purpose accelerators integrate a large number of programmable area- and energy-efficient processing elements (PEs), to deliver high performance while meeting stringent power delivery and thermal dissipation constraints. In…
The idea of a Potential Energy Surface (PES) forms the basis of almost all accounts of the mechanisms of chemical reactions, and much of theoretical molecular spectroscopy. It is assumed that, in principle, the PES can be calculated by…
We present a first principles-quality potential energy surface (PES) describing the inter-atomic forces for hydrogen atoms interacting with free-standing graphene. The PES is a high-dimensional neural network potential that has been…
We investigate the kinetic-energy spectrum of electrons emitted from an excited many-electron system, often called photo-electron spectrum (PES). We are particularly interested on the impact of resonant modes of the system on PES. To this…
Multireference electron correlation methods describe static and dynamical electron correlation in a balanced way, and therefore, can yield accurate and predictive results even when single-reference methods or multiconfigurational…
We present a conjugate-gradient method for the ground-state optimization of projected entangled-pair states (PEPS) in the thermodynamic limit, as a direct implementation of the variational principle within the PEPS manifold. Our…
We show that chemically-accurate potential energy surfaces (PESs) can be generated from quantum computers by measuring only the density along an adiabatic transition between different molecular geometries. In lieu of using phase estimation,…