相关论文: Derivatives of the fixed-node energy

The recent high-energy QCD equations including the effects of fluctuations are solved numerically. We discuss their asymptotic properties and compare them with the corresponding behaviour without fluctuations as well as with the…

We investigate the properties of two standard energy estimators used in path-integral Monte Carlo simulations. By disentangling the variance of the estimators and their autocorrelation times we analyse the dependence of the performance on…

Using energy methods, we prove some power-law and exponential decay estimates for classical and nonlocal evolutionary equations. The results obtained are framed into a general setting, which comprise, among the others, equations involving…

We report exact expressions for atomic forces in the diffusion Monte Carlo (DMC) method when using nonlocal pseudopotentials. We present approximate schemes for estimating these expressions in both mixed and pure DMC calculations, including…

The derivative expansion of the effective action is considered in the model with two interacting real scalar fields in curved spacetime. Using the functional approach and local momentum representation, the coefficient of the derivative term…

This paper addresses the total mechanical energy of a single degree of freedom fractional oscillator. Based on the energy storage and dissipation properties of the Caputo fractional derivatives, the expression for total mechanical energy in…

This paper is devoted to the solution and stability of a one-dimensional model depicting Rao--Nakra sandwich beams, incorporating damping terms characterized by fractional derivative types within the domain, specifically a generalized…

We study a discrete approximation of functionals depending on nonlocal gradients. The discretized functionals are proved to be coercive in classical Sobolev spaces

We describe a method for computing transport coefficients from the direct evaluation of large deviation function. This method is general, relying on only equilibrium fluctuations, and is statistically efficient, employing trajectory based…

A newly developed method for systematically improving the convergence of path integrals for transition amplitudes, introduced in Phys. Rev. Lett. 94 (2005) 180403, Phys. Rev. B 72 (2005) 064302, Phys. Lett. A 344 (2005) 84, and expectation…

The accuracy and efficiency of ab-initio quantum Monte Carlo (QMC) algorithms benefits greatly from compact variational trial wave functions that accurately reproduce ground state properties of a system. We investigate the possibility of…

All-electron variational and diffusion quantum Monte Carlo calculations of the ground state energies of the first row atoms (Li to Ne) are reported. We use trial wavefunctions of four types: single determinant Slater-Jastrow wavefunctions;…

We calculated the total energy of a semiconductor quantum dot which is defined by the trench gate method. In our calculation we used a recently developed energy functional called ``orbital-free energy functional". We compared the total…

Based on forward curves modelled as Hilbert-space valued processes, we analyse the pricing of various options relevant in energy markets. In particular, we connect empirical evidence about energy forward prices known from the literature to…

In this article, using a known method, a computation is performed of the derivatives of the microcanonical entropy, with respect to the energy up to the 4-th order, using a Laplace transform technique, and adapted it to the case where the…

The kinetic energy is estimated for the ground-state of liquid $^3$He at equilibrium density. The obtained value for this quantity, $10.16\pm0.05$ K/atom at density $0.0163~\mbox{\AA}$, is in agreement with most of the experimental data…

Employing a classical density-functional description of liquid environments, we introduce a rigorous method for the diffusion quantum Monte Carlo calculation of free energies and thermodynamic averages of solvated systems that requires…

We present Coupled Electron-Ion Monte Carlo results for the principal Hugoniot of deuterium together with an accurate study of the initial reference state of shock wave experiments. We discuss the influence of nuclear quantum effects,…

The standard way to calculate the Kohn-Sham orbitals utilizes an approximation of the potential. The approximation consists in a projection of the potential into a finite subspace of basis functions. The orbitals, calculated with the…

We present a simple and efficient method to optimize within energy minimization the determinantal component of the many-body wave functions commonly used in quantum Monte Carlo calculations. The approach obtains the optimal wave function as…