相关论文: Fast quasi-centroid molecular dynamics

The equations of the temperature-accelerated molecular dynamics (TAMD) method for the calculations of free energies and partition functions are analyzed. Specifically, the exponential convergence of the law of these stochastic processes is…

We propose a practical method for accurately evaluating molecular energies using a hybrid approach that integrates fault-tolerant quantum computers with classical computing. Our scheme comprises two complementary methods: quantum dominant…

With the advent of gravitational wave detectors employing squeezed light, quantum waveform estimation---estimating a time-dependent signal by means of a quantum-mechanical probe---is of increasing importance. As is well known, backaction of…

We propose a trajectory-based quasiclassical method for approximating dynamics in condensed phase systems. Building upon the previously developed Optimized Mean Trajectory (OMT) approximation that has been used to compute linear and…

Coarse-grained molecular dynamics (CGMD) is a technique developed as a concurrent multiscale model that couples conventional molecular dynamics (MD) to a more coarse-grained description of the periphery. The coarse-grained regions are…

A survey on the dynamical and thermodynamical properties of plasmas with strong Coulomb interactions in the quasi-classical density-temperature region is given. First the basic theoretical concepts describing nonideality are discussed. The…

Dynamic circuits use real-time outcomes of mid-circuit measurements, processed by a classical controller, to adapt subsequent operations during circuit execution. This additional flexibility over static circuits comes at a price.…

Heavy quark thermalization in the quark-gluon plasma (QGP) is one of the most promising phenomena for understanding the strong interaction, where their energy loss and momentum broadening at low momentum can be well described by a…

Recent progress in the development of quantum technologies has enabled the direct investigation of dynamics of increasingly complex quantum many-body systems. This motivates the study of the complexity of classical algorithms for this…

I propose a controlled approximation to QCD-like theories with massless quarks by employing supersymmetric QCD perturbed by anomaly-mediated supersymmetry breaking. They have identical massless particle contents. Thanks to the…

A quasi classical approximation to quantum mechanical scattering in the Moeller formalism is developed. While keeping the numerical advantage of a standard Classical--Trajectory--Monte--Carlo calculation, our approach is no longer…

For triatomic chemical reactions under single-collision conditions, we propose a new quasi-classical trajectory (QCT) approach to rotational-state distributions of particular interest in the quantum regime where only a few rotational states…

A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…

We recently proposed a novel approach to converging electronic energies equivalent to high-level coupled-cluster (CC) computations by combining the deterministic CC($P$;$Q$) formalism with the stochastic configuration interaction (CI) and…

Gateable semiconductor quantum dots (QDs) provide a versatile platform for analog quantum simulations of electronic many-body systems. In particular, QD arrays offer a natural representation of the interacting $\pi$-electron system of small…

In this article, we propose a generalized non-equilibrium chemical kinetics model from \textit{ab initio} simulation data obtained using accurate potential energy surfaces developed recently for the purpose of studying high-temperature air…

Developing new methods for the accurate and efficient calculations of real-time quantum correlation functions is deemed one of the most challenging problems of modern condensed matter theory. Many popular methods, such as centroid molecular…

We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…

We present a variant of the recently developed quantum corrected model (QCM) for plasmonic nanoparticles [Nature Commun. 3, 825 (2012)] using non-local boundary conditions. The QCM accounts for electron tunneling in narrow gap regions of…

Quantum Monte Carlo (QMC) techniques are used to calculate the one-body density matrix and excitation energies for the valence electrons of bulk silicon. The one-body density matrix and energies are obtained from a Slater-Jastrow wave…