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

Methods for quantifying the effects of uncertainties in hyperbolic problems can be divided into intrusive and non-intrusive techniques. Non-intrusive methods allow the usage of a given deterministic solver in a black-box manner, while being…

We present a procedure for enhanced sampling of molecular dynamics simulations through informed stochastic resetting. Many phenomena, such as protein folding and crystal nucleation, occur over time scales that are inaccessible in standard…

Measurement-induced state disturbance is a major challenge in obtaining quantum statistics at multiple time points. We propose a method to extract dynamic information from a quantum system at intermediate time points, namely snapshotting…

Intrinsic localized modes (ILMs) in a quasi-1D antiferromagnetic material (C2H5NH3)2CuCl4 are counted by using a novel nonlinear energy magnetometer. The ILMs are produced by driving the uniform spin wave mode unstable with an intense…

Channel estimation and extrapolation are fundamental issues in MIMO communication systems. In this paper, we proposed the quasi-Newton orthogonal matching pursuit (QNOMP) approach to overcome these issues with high efficiency while…

Ring polymer molecular dynamics (RPMD) is used to directly simulate the dynamics of an excess electron in a supercritical fluid over a broad range of densities. The accuracy of the RPMD model is tested against numerically exact path…

The quasidiffusion (QD) method, also known as the Variable Eddington Factor (VEF) method in the astrophysical community, is an established iterative method for accelerating source iterations in SN calculations. A great advantage of the QD…

To obtain the precise values of the bulk quantities and transport coefficients in quark-gluon-plasma phase, we propose that a direct calculation of the renormalized energy-momentum tensor (EMT) on the lattice using the gradient flow. From…

Quasistatic particle-in-cell (PIC) codes are increasingly employed to study laser or plasma wakefield accelerators. By decoupling the slow dynamics of the driver (a laser or ultrarelativistic particle beam) from the fast plasma response,…

A new approach for integration of motion in many-body systems of interacting polyatomic molecules is proposed. It is based on splitting time propagation of pseudo-variables in a modified phase space, while the real translational and…

A new five point potential for liquid water, TIP5P/2018, is presented along with the techniques used to derive its charges from ab initio per-molecule electrostatic potentials in the liquid phase using the split charge equilibration (SQE)…

In this paper, a hybrid quasi-static atomistic simulation method at finite temperature is developed, which combines the advantages of MD for thermal equilibrium and atomic-scale finite element method (AFEM) for efficient equilibration. Some…

We present parameter-interpolated dynamic mode decomposition (piDMD), a parametric reduced-order modeling framework that embeds known parameter-affine structure directly into the DMD regression step. Unlike existing parametric DMD methods…

We investigate the QCD Anderson transition by studying the low-lying eigenmodes of the overlap operator in the background of gauge configurations with 2+1+1 quark flavors of twisted-mass Wilson fermions. The mobility edge, below which…

We show how the integrators used for the molecular dynamics step of the Hybrid Monte Carlo algorithm can be further improved. These integrators not only approximately conserve some Hamiltonian $H$ but conserve exactly a nearby shadow…

We investigate theoretically and experimentally a nondestructive interferometric measurement of the state population of an ensemble of laser cooled and trapped atoms. This study is a step towards generation of (pseudo-) spin squeezing of…

Ultrafast, time-resolved spectroscopies enable the direct observation of non-equilibrium processes in condensed-phase systems and have revealed key insights into energy transport, hydrogen-bond dynamics, and vibrational coupling. While ab…

A method for quasistatic cohesive fracture is introduced that uses an alternating direction method of multipliers (ADMM) to implement an energy approach to cohesive fracture. The ADMM algorithm minimizes a non-smooth, non-convex potential…

We present the most accurate up-to-date theoretical values of the {2p_{1/2}}-{2s} and {2p_{3/2}}-{2s} transition energies and the ground-state hyperfine splitting in ${\rm Sc}^{18+}$. All two- and three-electron contributions to the energy…

We present an accelerated ``on-the-fly'' coupled-cluster path-integral molecular dynamics (PIMD) method for finite-temperature simulations in which electron correlation and nuclear quantum effects are treated simultaneously. The approach is…