相关论文: Ab initio atom-atom potentials using CamCASP: Many…
The adiabatic theorem is a fundamental result established in the early days of quantum mechanics, which states that a system can be kept arbitrarily close to the instantaneous ground state of its Hamiltonian if the latter varies in time…
Characterization of qubit couplings in many-body quantum systems is essential for benchmarking quantum computation and simulation. We propose a tomographic measurement scheme to determine all the coupling terms in a general many-body…
In this paper we present the parameterization of a new interionic potential for stoichiometric, reduced and doped CeO$_2$. We use a dipole-polarizable potential (DIPPIM) and optimize its parameters by fitting them to a series of DFT…
Realistic modeling of ionic systems necessitates taking explicitly account of many-body effects. In molecular dynamics simulations, it is possible to introduce explicitly these effects through the use of additional degrees of freedom. Here…
Molecular-dynamics simulation can give atomistic information on the processes occurring in nanoindentation experiments. In particular, the nucleation of dislocation loops, their growth, interaction and motion can be studied. We investigate…
Spherically-symmetric atom-centered descriptors of atomic environments have been widely used for constructing potential or free energy surfaces of atomistic and colloidal systems and to characterize local structures using machine learning…
A multi-timescale hybrid model is proposed to study microscopically the degraded performance of electronic devices, covering three individual stages of radiation effects studies, including ultrafast displacement cascade, intermediate defect…
Calculating bounds of properties of many-body quantum systems is of paramount importance, since they guide our understanding of emergent quantum phenomena and complement the insights obtained from estimation methods. Recent semidefinite…
This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal cations and halide anions and their ion…
The use of high-dimensional data for targeted therapeutic interventions requires new ways to characterize the heterogeneity observed across subgroups of a specific population. In particular, models for partially exchangeable data are needed…
Atom-centered electric multipole moments can be extremely useful in chemistry as they enable the systematic mapping of a complex electrostatic problem to a simpler model. However, since they do not correspond to physical observables, there…
We present a program called potfit which generates an effective atomic interaction potential by matching it to a set of reference data computed in first-principles calculations. It thus allows to perform large-scale atomistic simulations of…
A common approach to modeling dispersion interactions and overcoming the inaccurate description of long-range correlation effects in electronic structure calculations is the use of pairwise-additive potentials, as in the…
A three-body potential function can account for interactions among triples of particles which are uncaptured by pairwise interaction functions such as Coulombic or Lennard-Jones potentials. Likewise, a multibody potential of order $n$ can…
We propose a new formalism to analyse the extremum structure of scale-invariant effective potentials. The problem is stated in a compact matrix form, used to derive general expressions for the stationary point equation and the mass matrix…
Machine learning interatomic potentials (MLIPs) have substantially advanced atomistic simulations in materials science and chemistry by balancing accuracy and computational efficiency. While leading MLIPs rely on representing atomic…
A common situation in quantum many-body physics is that the underlying theories are known but too complicated to solve efficiently. In such cases one usually builds simpler effective theories as low-energy or large-scale alternatives to the…
We present a simple, yet general, end-to-end deep neural network representation of the potential energy surface for atomic and molecular systems. This methodology, which we call Deep Potential, is "first-principle" based, in the sense that…
Formalism based on complex-scaling method is developed for solving the few particle scattering problem by employing only trivial boundary conditions. Several applications are presented proving efficiency of the method in describing elastic…
A many-body Green's function approach to the microscopic theory of surface-enhanced Raman scattering is presented. Interaction effects between a general molecular system and a spatially anisotropic metal particle supporting plasmon…