Related papers: Direct path integral estimators for isotope fracti…
Revelation of the effects of isotope fractionation during fragmentation in electron ionization mass spectrometry (EI-MS) on compound-specific isotope analysis of chlorine and bromine (CSIA-Cl/Br) may be of crucial significance, yet a…
When two phases of water are at equilibrium, the ratio of hydrogen isotopes in each is slightly altered due to their different phase affinities. This isotopic fractionation process can be utilized to analyze water's movement in the world's…
We study numerical methods for dissipative particle dynamics (DPD), which is a system of stochastic differential equations and a popular stochastic momentum-conserving thermostat for simulating complex hydrodynamic behavior at mesoscales.…
The exchange antisymmetry between identical fermions gives rise to the well known fermion sign problem, in the form of large cancellation between positive and negative contribution to the partition function, making any simulation methods…
The simulation of electronic properties is a pivotal issue in modern electronic structure theory, driving significant efforts over the past decades to develop protocols for computing energy derivatives. In this work, we address this problem…
Recently, fictitious identical particles have provided a promising way to overcome the fermion sign problem and have been used in path integral Monte Carlo (PIMC) to accurately simulate warm dense matter with up to 1000 electrons (T.…
A scheme for measuring complex temperature partition functions of Ising models is introduced. In the context of ordered qubit registers this scheme finds a natural translation in terms of global operations, and single particle measurements…
The partition function with ring diagrams at finite temperature is exactly caluclated by using contour integrals in the complex energy plane. It contains a pole part with temperature and momentum dependent mass and a phase shift part…
Path integrals are a ubiquitous tool in theoretical physics. However, their use is sometimes hindered by the lack of control on various manipulations -- such as performing a change of the integration path -- one would like to carry out in…
In this paper, we demonstrate the efficiency of simulations via direct computation of the partition function under various macroscopic conditions, such as different temperatures or volumes. The method can compute partition functions by…
We propose an experimental scheme for performing sensitive, high-precision laser spectroscopy studies on fast exotic isotopes. By inducing a step-wise resonant ionization of the atoms travelling inside an electric field and subsequently…
Using fractional calculus we define integrals of the form $% \int_{a}^{b}f(x_{t})dy_{t}$, where $x$ and $y$ are vector-valued H\"{o}lder continuous functions of order $\displaystyle \beta \in (\frac13, \frac12)$ and $f$ is a continuously…
In contrast with most Monte Carlo integration algorithms, which are used to estimate ratios, the replica gas identities recently introduced by Adib enable the estimation of absolute integrals and partition functions using multiple copies of…
The path integral formalism gives a very illustrative and intuitive understanding of quantum mechanics but due to its difficult sum over phases one usually prefers Schr\"odinger's approach. We will show that it is possible to calculate…
In many systems, the time scales of the microscopic dynamics and macroscopic dynamics of interest are separated by many orders of magnitude. Examples abound, for instance nucleation, protein folding, and chemical reactions. For these…
We obtain sharp norm estimates for fractional integrals generated by Radon transforms of three types in the n-dimensional real Euclidean space. The method relies on recent interpolation results for analytic families of operators.
This contribution is devoted to cover some technical aspects related to the use of the recently proposed energy probability distribution zeros in the study of phase transitions. This method is based on the partial knowledge of the partition…
Despite being a well-established operational approach to quantify entanglement, R\'enyi entropy calculations have been plagued by their computational complexity. We introduce here a theoretical framework based on an optimal thermodynamic…
We derive two path integral estimators for the derivative of the quantum mechanical potential of mean force (PMF), which may be numerically integrated to yield the PMF. For the first estimator, we perform the differentiation on the exact…
This contribution deals with identification of fractional-order dynamical systems. System identification, which refers to estimation of process parameters, is a necessity in control theory. Real processes are usually of fractional order as…