Related papers: The Q-AMOEBA (CF) Polarizable Potential
A new classical interaction potential for water simulations is presented. Water is modeled as a fully dissociable set of atoms with a point dipole, determined self-consistently, on every oxygen atom. The oxygen polarizability is not fixed…
Even though atomistic and coarse-grained (CG) models have been used to simulate liquid nanodroplets in vapor, very few rigorous studies of the liquid-liquid interface structure are available, and most of them are limited to planar…
Quantum Computing (QC) offers outstanding potential for molecular characterization and drug discovery, particularly in solving complex properties like the Ground State Energy (GSE) of biomolecules. However, QC faces challenges due to…
Most of the performances of electrochemical devices are governed by molecular processes taking place at the solution-electrode interfaces and molecular simulation are the main way to study these processes. Aqueous electrochemical systems…
Computational fluid dynamics (CFD) is a cornerstone of classical scientific computing, and there is growing interest in whether quantum computers can accelerate such simulations. To date, the existing proposals for fault-tolerant quantum…
A novel fully atomistic multiscale classical approach to model the optical response of solvated real-size plasmonic nanoparticles (NPs) is presented. The model is based on the coupling of the Frequency Dependent Fluctuating Charges and…
Achieving chemical accuracy for molecular simulations remains a central challenge in computational chemistry. Here, we present an embedded correlated wavefunction transfer learning (ECW-TL) framework for accurately simulating molecular…
We present the first demonstration of an end-to-end pipeline with quantum error correction (QEC) for a quantum computation of the electronic structure of molecular systems. We calculate the ground-state energy of molecular hydrogen, using…
Quantum simulation of quantum chemistry is one of the most compelling applications of quantum computing. It is of particular importance in areas ranging from materials science, biochemistry and condensed matter physics. Here, we propose a…
A well-designed numerical method for the shallow water equations (SWE) should ensure well-balancedness, nonnegativity of water heights, and entropy stability. For a continuous finite element discretization of a nonlinear hyperbolic system…
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic…
With rapid progress being made in the development of platforms for quantum computation, there has been considerable interest in whether present-day and near-term devices can be used to solve problems of relevance. A commonly cited…
We report a multiscale modeling study for charged cylindrical nanopores using three modeling levels that include (1) an all-atom explicit-water model studied with molecular dynamics (MD), and reduced models with implicit water containing…
In this work we introduce a novel subsystem-based electronic structure embedding method that combines the projection-based block-orthogonalized Manby-Miller embedding (BOMME) with the density-based Frozen Density Embedding (FDE) methods.…
In the present work, molecular dynamics study of diffusion of Gamma Aminobutyric acid in water at different temperatures 298.2 K, 303.2 K, 313.2 K, 323.2 K, 333.2 K have been performed. The solute and solvent is modeled using OPLS AA…
Several Bayesian estimation based heuristics have been developed to perform quantum state tomography (QST). Their ability to quantify uncertainties using region estimators and include a priori knowledge of the experimentalists makes this…
Accurate computation of non-covalent, intermolecular interaction energies is important to understand various chemical phenomena, and quantum computers are anticipated to accelerate it. Although the state-of-the-art quantum computers are…
We apply the cluster-folding (CF) model for $\vec{p}+^{6}$He scattering at 200 MeV, where the potential between $\vec{p}$ and $^{4}$He is fitted to data on $\vec{p}+^{4}$He scattering at 200 MeV. For $\vec{p}+^{6}$He scattering at 200 MeV,…
By exploiting the notion of Morita equivalence for field theories on noncommutative tori and choosing rational values of the noncommutativity parameter theta (in appropriate units), a one-to-one correspondence between an abelian…
Solid-state electronics have revolutionized modern society due to their exceptional computational capabilities. However, the power consumption of chips rises dramatically with increasing integration levels as post-treatment of individual…