Related papers: Efficient Calculation of Energy Spectra Using Path…
The equilibrium properties of a single quantum particle (qp) interacting with a classical gas for a wide range of temperatures that explore the system's behavior in the classical as well as in the quantum regime is investigated. Both the…
Here, we present a new method to evaluate the expectation value of the power spectrum of a time series. A statistical approach is adopted to define the method. After its demonstration, it is validated showing that it leads to the known…
The uniform electron gas (UEG) at finite temperature is of high current interest due to its key relevance for many applications including dense plasmas and laser excited solids. In particular, density functional theory heavily relies on…
An inhomogeneous backflow transformation for many-particle wave functions is presented and applied to electrons in atoms, molecules, and solids. We report variational and diffusion quantum Monte Carlo VMC and DMC energies for various…
We present a new Monte Carlo method which couples Path Integral for finite temperature protons with Quantum Monte Carlo for ground state electrons, and we apply it to metallic hydrogen for pressures beyond molecular dissociation. This…
The properties of plasmas in the low-density limit are described by virial expansions. Analytical expressions are known from Green's function approaches only for the first three virial coefficients. Accurate path integral Monte Carlo (PIMC)…
We propose a procedure to cross-validate Monte Carlo implementations of the standard model effective field theory. It is based on the numerical comparison of squared amplitudes computed at specific phase-space and parameter points in pairs…
The results of analytical approximations and extensive calculations based on a path integral Monte Carlo (PIMC) scheme are presented. A new (direct) PIMC method allows for a correct determination of thermodynamic properties such as energy…
The electron and photon transport processes in spectroscopy techniques described by the invariant embedding theory is here revisited. We report a convergence method to obtain closed analytical solutions to the 3D integro-differential…
Astrophysical observations suggest that magnetic reconnection in relativistic plasmas plays an important role in the acceleration of energetic particles. Modeling this accurately requires numerical schemes capable of addressing large scales…
A new integral formula, which has not been compiled in any integral tables or mathematical softwares, is proposed to obtain the analytical energy-angular spectra of the particles that are sequentially emitted from the discrete energy levels…
A path integral Monte Carlo method (PIMC) based on Feynman-Kac formula for mixed boundary conditions of elliptic equations is proposed to solve the forward problem of electrical impedance tomography (EIT) on the boundary to obtain…
We develop a new numerical scheme which allows precise solution of coherent tunneling problems, i.e., problems with exponentially small transition amplitudes between quasidegenerate states. We explain how this method works for the…
We show that recently developed quantum Monte Carlo methods, which provide accurate vertical transition energies for single excitations, also successfully treat double excitations. We study the double excitations in medium-sized molecules,…
We present a new, biased Monte Carlo scheme for simulating complex, cyclic peptides. Backbone atoms are equilibrated with a biased rebridging scheme, and side-chain atoms are equilibrated with a look-ahead configurational bias Monte Carlo.…
Background A key requirement for a useful power calculation is that the calculation mimic the data analysis that will be performed on the actual data, once it is observed. Close approximations may be difficult to achieve using analytic…
Although histogram methods have been extremely effective for analyzing data from Monte Carlo simulations, they do have certain limitations, including the range over which they are valid and the difficulties of combining data from…
Metadynamics is a powerful computational tool to obtain the free energy landscape of complex systems. The Monte Carlo algorithm has proven useful to calculate thermodynamic quantities associated with simplified models of proteins, and thus…
Precise knowledge of the static density response function (SDRF) of the uniform electron gas (UEG) serves as key input for numerous applications, most importantly for density functional theory beyond generalized gradient approximations.…
This paper presents a novel approach to estimate the Standard Model backgrounds based on modifying Monte Carlo predictions within their systematic uncertainties. The improved background model is obtained by altering the original predictions…