相关论文: Improving Condensed Phase Water Dynamics with Expl…

We present Q-AMOEBA (CF), an enhanced version of the Q-AMOEBA polarizable model that integrates a geometry-dependent charge flux (CF) term while designed for an explicit treatment of nuclear quantum effects (NQE). The inclusion of CF…

We demonstrate the accuracy and efficiency of a recently introduced approach to account for nuclear quantum effects (NQE) in molecular simulations: the adaptive Quantum Thermal Bath (adQTB). In this method, zero point energy is introduced…

We report the implementation of a multi-CPU and multi-GPU massively parallel platform dedicated to the explicit inclusion of nuclear quantum effects (NQEs) in the Tinker-HP molecular dynamics (MD) package. The platform, denoted Quantum-HP,…

The machine learning potential (MLP) based molecular dynamics (MD) method was applied for constructing the pressure-temperature phase diagram in the barium titanate (BaTiO3) crystals. The nuclear quantum effects (NQEs) on the phase…

At room temperature, the quantum contribution to the kinetic energy of a water molecule exceeds the classical contribution by an order of magnitude. The quantum kinetic energy (QKE) of a water molecule is modulated by its local chemical…

Water molecules adsorbed on inorganic substrates play an important role in several technological applications. In the presence of light atoms in adsorbates, nuclear quantum effects (NQE) influence properties of these systems. In this work,…

In this study we investigate the nuclear quantum effects (NQEs) on the acidity constant (pKA) of liquid water isotopologues at the ambient condition by path integral molecular dynamics (PIMD) simulations. We compared simulations using a…

We present the extension of the SIBFA (Sum of Interactions Between Fragments Ab initio Computed many-body polarizable force field to condensed phase Molecular Dynamics (MD) simulations. The Quantum-Inspired SIBFA procedure is grounded on…

We have applied path integral simulations, in combination with new ab initio based water potentials, to investigate nuclear quantum effects in liquid water. Because direct ab initio path integral simulations are computationally expensive, a…

The Many-Body Expansion (MBE) is a useful tool to simulate condensed phase chemical systems, often avoiding the steep computational cost of usual electronic structure methods. However, it often requires higher than 2-body terms to achieve…

Nuclear quantum effects (NQEs) are often central to a predictive understanding of chemical reactions and rates. While their incorporation in gas-phase reactions is well established, studies involving condensed matter often neglect or…

Supercooled water is expected to exhibit a liquid--liquid phase transition between low- and high-density liquid states, possibly terminating in a liquid--liquid critical point in the experimentally difficult no man's land. Because the…

Corrections for nuclear quantum effects (NQE) have been calculated for classical molecular dynamics (MD) simulation models of light (H2O), heavy (D2O) and null (H1.28D0.72O) water. New path integral molecular dynamics (PIMD) simulations…

The contribution of nuclear quantum effects (NQEs) to the properties of various hydrogen-bound systems, including biomolecules, is increasingly recognized. Despite the development of many acceleration techniques, the computational overhead…

In the research of condensed matter, atomistic dynamic simulations play a crucial role, particularly in revealing dynamic processes, phase transitions and thermodynamic statistics macroscopic physical properties in systems such as solids…

Experiments show that at 298~K and 1 atm pressure the transfer free energy, $\mu^{\rm ex}$, of water from its vapor to liquid normal alkanes $C_nH_{2n+2}$ ($n=5\ldots12$) is negative. Earlier it was found that with the united-atom TraPPe…

To accurately model the electron density and polarization, a polarizable multipole (PM) model using the AMOEBA force field has been introduced \cite{Ren:2003, Shi:2013} recently. In the AMOEBA force field, the traditional point atomic…

Lattice vibrations within crystalline solids, or phonons, provide information on a variety of important material characteristics, from thermal qualities to optical properties and phase transition behaviour. When the material contains light…

Deep-HP is a scalable extension of the \TinkerHP\ multi-GPUs molecular dynamics (MD) package enabling the use of Pytorch/TensorFlow Deep Neural Networks (DNNs) models. Deep-HP increases DNNs MD capabilities by orders of magnitude offering…

We present a simple and accurate computational method, which facilitates ab-initio path-integral molecular dynamics simulations, where the quantum mechanical nature of the nuclei is explicitly taken into account, at essentially no…