相关论文: Perturbative Interpretation of Adaptive Thouless-A…
This report presents adaptive artificial compression methods in which the time-step and artificial compression parameter $\varepsilon $ are independently adapted. The resulting algorithms are supported by analysis and numerical tests. The…
The charge-transfer (CT) together with the polarization energy appears at second and higher orders in symmetry-adapted perturbation theory (SAPT). At present there is no theoretically compelling way of isolating the charge-transfer energy…
In the context of the p-spin spherical model, we introduce a method for the computation of the number of stationary points of any nature (minima, saddles, etc.) of the TAP free energy. In doing this we clarify the ambiguities related to the…
Dissipative processes cause collisionless plasmas in many systems to develop nonthermal particle distributions with broad power-law tails. The prevalence of power-law energy distributions in space/astrophysical observations and kinetic…
Umbrella sampling is an efficient method for the calculation of free energy changes of a system along well-defined reaction coordinates. However, when multiple parallel channels along the reaction coordinate or hidden barriers in directions…
Based on extensions of the grand-canonical Quantum Monte-Carlo algorithm to incorporate magnetic fields, we provide numerical data confirming the existence of a Kosterlitz-Thouless transition in the attractive Hubbard model. Here, we…
The integration of renewables into electrical grids calls for the development of tailored control schemes which in turn require reliable grid models. In many cases, the grid topology is known but the actual parameters are not exactly known.…
Estimating free energy differences, an important problem in computational drug discovery and in a wide range of other application areas, commonly involves a computationally intensive process of sampling a family of high-dimensional…
The Targeted Free Energy Perturbation (TFEP) method aims to overcome the time-consuming and computer-intensive stratification process of standard methods for estimating the free energy difference between two states. To achieve this, TFEP…
Estimating the ground-state energy of Hamiltonians in quantum systems is an important task. In this work, we demonstrate that the ground-state energy can be accurately estimated without controlled time evolution by using adiabatic state…
We present a machine-learning model based on normalizing flows that is trained to sample from the isobaric-isothermal ensemble. In our approach, we approximate the joint distribution of a fully-flexible triclinic simulation box and particle…
Traditional power flow methods often adopt certain assumptions designed for passive balanced distribution systems, thus lacking practicality for unbalanced operation. Moreover, their computation accuracy and efficiency are heavily subject…
We present a combination of the recently developed double incremental expansion of potential energy surfaces with the well-established adaptive density-guided approach to grid construction. This unique methodology is based on the use of an…
Molecular Dynamics (MD) simulations are fundamental computational tools for the study of proteins and their free energy landscapes. However, sampling protein conformational changes through MD simulations is challenging due to the relatively…
A simple, efficient, and accurate method is proposed to map multi-dimensional free energy landscapes. The method combines the temperature-accelerated molecular dynamics (TAMD) proposed in [Maragliano & Vanden-Eijnden, Chem. Phys. Lett. 426,…
Although persistent excitation is often acknowledged as a sufficient condition to exponentially converge in the field of adaptive parameter estimation, it must be noted that in practical applications this may be unguaranteed. Recently, more…
The nonextensive statistical ensembles are revisited for the complex systems with long-range interactions and long-range correlations. An approximation, the value of nonextensive parameter (1-q) is assumed to be very tiny, is adopted for…
We describe a novel algorithm that learns a Hamiltonian from local expectations of its Gibbs state using the free energy variational principle. The algorithm avoids the need to compute the free energy directly, instead using efficient…
We extend the local theory of available potential energy (APE) to a general multicomponent compressible stratified fluid, accounting for the effects of diabatic sinks and sources. As for simple compressible fluids, the total potential…
Equations that govern the temperature-dependence of the rate constants, Gibbs energies,enthalpies, entropies and heat capacities of activation for folding and unfolding of spontaneously-folding fixed two-state systems have been derived…