相关论文: Improved torque estimator for condensed-phase quas…

Typical multispecies compressible Navier-Stokes computations employ conservative equations for mass fraction transport. Upwind discretisations of these governing equations produce spurious pressure oscillations at diffuse contact surfaces…

Massively parallel computer architectures create new opportunities for the performance of long-timescale molecular dynamics (MD) simulations. Here, we introduce the path-accelerated molecular dynamics (PAMD) method that takes advantage of…

We propose a new scheme to implement the self-consistent optimization of the trial wave-function in constrained path auxiliary field Quantum Monte Carlo (CP-AFQMC) in the framewok of natural orbitals. In this scheme, a new trial…

Several recent standards such as IEEE 802.11a/g, IEEE 802.16, and ECMA Multiband Orthogonal Frequency Division Multiplexing (MB-OFDM) for high data-rate Ultra-Wideband (UWB), employ bit-interleaved convolutionally-coded multicarrier…

Stimulated by the renewed interest and recent developments in semi-empirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water at ambient conditions by means of molecular dynamics (MD)…

We present an efficient method for extracting energy levels from lattice QCD correlation functions by computing the eigenvalues of the transfer matrix associated with the lattice QCD Hamiltonian. While mathematically and numerically…

An improved numerical solver for the unified solution of compressible and incompressible fluids involving interfaces is proposed. The present method is based on the CIP-CUP (Cubic Interpolated Propagation / Combined, Unified Procedure)…

The first order hydrodynamic evolution equations for the shear stress tensor, the bulk viscous pressure and the charge current have been studied for a system of quarks and gluons, with a non-vanishing quark chemical potential and finite…

Molecular dynamics simulates the~movements of atoms. Due to its high cost, many methods have been developed to "push the~simulation forward". One of them, metadynamics, can hasten the~molecular dynamics with the~help of variables describing…

Squeezing of quantum fluctuations by means of entanglement is a well recognized goal in the field of quantum information science and precision measurements. In particular, squeezing the fluctuations via entanglement between two-level atoms…

This paper investigates the mathematical properties of a stochastic version of the balanced 2D thermal quasigeostrophic (TQG) model of potential vorticity dynamics. This stochastic TQG model is intended as a basis for parametrisation of the…

Superconducting detectors are a modern technology applied in various fields. The microwave kinetic inductance detector (MKID) is one of cutting-edge superconducting detector. It is based on the principle of a superconducting resonator…

We report on the simulation of QCD with light dynamical quarks using the two-step multi-boson (TSMB) algorithm. In an exploratory study with two flavours of quarks at lattice spacing about 0.27 fm and with quark mass down to one sixth of…

Path integral calculations of equilibrium isotope effects and isotopic fractionation are expensive due to the presence of path integral discretization errors, statistical errors, and thermodynamic integration errors. Whereas the…

Improving coherence is a fundamental challenge in quantum simulation and sensing experiments with trapped ions. Here we discuss, experimentally demonstrate, and estimate the potential impacts of two different protocols that enhance, through…

A quasi-linear reduced transport model is developed from a database of high-$\beta$ electromagnetic nonlinear gyrokinetic simulations performed with Spherical Tokamak for Energy Production (STEP) relevant parameters. The quasi-linear model…

In molecular dynamics, transport coefficients measure the sensitivity of the invariant probability measure of the stochastic dynamics at hand with respect to some perturbation. They are typically computed using either the linear response of…

The quasi-neutral hybrid model with kinetic ions and fluid electrons is a promising approach for bridging the inherent multi-scale nature of many problems in space and laboratory plasmas. Here, a novel, implicit, particle-in-cell based…

Obtaining sub-chemical accuracy (1 kJ mol${}^{-1}$) for reaction energies of medium-sized gas-phase molecules is a longstanding challenge in the field of thermochemical modeling. The perturbative triples correction to CCSD, CCSD(T),…

We developed a new variational method for tensor-optimized antisymmetrized molecular dynamics (TOAMD) for nuclei. In TOAMD, the correlation functions for the tensor force and the short-range repulsion are introduced and used in the power…