相关论文: Efficient Calculation of Energy Spectra Using Path…
A novel method for simulating the statistical mechanics of molecular systems in which both nuclear and electronic degrees of freedom are treated quantum mechanically is presented. The scheme combines a path integral description of the…
We use Monte Carlo approach to study the energetics of electrons accelerated in a pulsar polar gap. As energy-loss mechanisms we consider magnetic Compton scattering of thermal X-ray photons and curvature radiation. The results are compared…
Path integration is a respected form of quantization that all theoretical quantum physicists should welcome. This elaboration begins with simple examples of three different versions of path integration. After an important clarification of…
A recently developed analytical method for systematic improvement of the convergence of path integrals is used to derive a generalization of Euler's summation formula for path integrals. The first $p$ terms in this formula improve…
A technique for reducing the number of integrals in a Monte Carlo calculation is introduced. For integrations relying on classical or mean-field trajectories with local weighting functions, it is possible to integrate analytically at least…
In Paper I, the effective one-electron potentials (OEP) method was introduced and demonstrated as an efficient approach to reduce the computational cost of evaluation of the charge-transfer interaction energy within the effective fragment…
A real-time path integral Monte Carlo approach is developed to study the dynamics in a many-body quantum system until reaching a nonequilibrium stationary state. The approach is based on augmenting an exact reduced equation for the…
Owing to their favorable scaling with dimensionality, Monte Carlo (MC) methods have become the tool of choice for numerical integration across the quantitative sciences. Almost invariably, efficient MC integration schemes are strictly…
We introduce a new path integral Monte Carlo method for investigating nonadiabatic systems in thermal equilibrium and demonstrate an approach to reducing stochastic error. We derive a general path integral expression for the partition…
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…
Precision theoretical predictions for high multiplicity scattering rely on the evaluation of increasingly complicated scattering amplitudes which come with an extremely high CPU cost. For state-of-the-art processes this can cause technical…
Pixel-space full spectrum fitting exploiting non-linear $\chi^2$ minimization became a \emph{de facto} standard way of deriving internal kinematics from absorption line spectra of galaxies and star clusters. However, reliable estimation of…
In this article, we propose a new method to compute the effective properties of non-linear disordered media. We use the fact that the effective constants can be defined through the minimum of an energy functional. We express this minimum in…
New machine learning based algorithms have been developed and tested for Monte Carlo integration based on generative Boosted Decision Trees and Deep Neural Networks. Both of these algorithms exhibit substantial improvements compared to…
By recursively solving the underlying Schr\" odinger equation, we set up an efficient systematic approach for deriving analytic expressions for discretized effective actions. With this we obtain discrete short-time propagators for both one…
A path-integral hybrid Monte Carlo approach with enveloping bridging potentials (PIHMC-EBP) is proposed for calculating numerically exact tunneling splittings in molecular systems. The central idea is to construct an approximately…
A controllable energy method, which considers the undersampling issue of the transfer function and valid spectral energy of a source signal, is proposed to implement angular spectrum diffraction calculation in near and far fields. The…
The Monte Carlo evaluation of path integrals is one of a few general purpose methods to approach strongly coupled systems. It is used in all branches of Physics, from QCD/nuclear physics to the correlated electron systems. However, many…
I describe the first continuous space nuclear path integral quantum Monte Carlo method, and calculate the ground state properties of light nuclei including Deuteron, Triton, Helium-3 and Helium-4, using both local chiral interaction up to…
A numerically exact path integral treatment of the absorption and emission spectra of open quantum systems is presented that requires only the straightforward solution of a stochastic differential equation. The approach converges rapidly…