相关论文: Perturbative Interpretation of Adaptive Thouless-A…

Enhanced sampling and free energy calculation algorithms of the Thermodynamic Integration family (such as the Adaptive Biasing Force method, ABF) are not based on the direct computation of a free energy surface, but rather of its gradient.…

Pade approximants (PA's) are constructed from the perturbative coefficients of the free energy through O(g^5) in hot QCD. Pade summation is shown to reduce the renormalization-scale dependence substantially even at temperature (T) as low as…

We propose a new derivation of Time-Independent Perturbation Theory (PT) that has a fundamental advantage over the usual derivations presented in textbooks on Quantum Mechanics (QM): it is simpler and much shorter. As such, it can provide…

We present a unique derivation of metadynamics. The starting point for the derivation is an on-the-fly reweighting scheme but through an approximation we recover the standard metadynamics and the well-tempered metadynamics in a general form…

Biased sampling of collective variables is widely used to accelerate rare events in molecular simulations and to explore free energy surfaces. However, computational efficiency of these methods decreases with increasing number of collective…

The generalized Gibbs free energy and enthalpy is derived in the framework of nonextensive thermodynamics by using the so-called physical temperature and the physical pressure. Some thermodynamical relations are studied by considering the…

Free-energy-based adaptive biasing methods, such as Metadynamics, the Adaptive Biasing Force (ABF) and their variants, are enhanced sampling algorithms widely used in molecular simulations. Although their efficiency has been empirically…

The Pair Approximation method is modified in order to describe the systems with geometrical frustration. The Ising antiferromagnet on triangular lattice with selective dilution (Kaya-Berker model) is considered and a self-consistent…

Predicting the binding affinity between small molecules and target macromolecules while combining both speed and accuracy, is a cornerstone of modern computational drug discovery which is critical for accelerating therapeutic development.…

We have developed a thorough and accurate method of determining anharmonic free energies, the temperature dependent effective potential technique (TDEP). It is based on \emph{ab initio} molecular dynamics followed by a mapping onto a model…

We study a finite temperature two-loop resummed effective potential in the Abelian gauge theory. A tractable calculation scheme without using a high-temperature expansion is devised. We apply it to the Abelian-Higgs model and its extension…

The free energy landscapes of several fundamental processes are characterized by high barriers separating long-lived metastable states. In order to explore these type of landscapes enhanced sampling methods are used. While many such methods…

The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…

A generalization of the free energy perturbation identity is derived, and a computational strategy based on this result is presented. A simple example illustrates the efficiency gains that can be achieved with this method.

A striking general bound on the energy gap in topological matter was recently discovered in Ref. [Onishi and Fu, Phys. Rev. X {\bf 14}, 011052 (2024)]. A non-trivial indirect derivation builds on the properties of optical conductivity at an…

We consider the energy of a randomly charged polymer. We assume that only charges on the same site interact pairwise. We study the lower tails of the energy, when averaged over both randomness, in dimension three or more. As a corollary, we…

Recently we extended Approximate message passing (AMP) algorithm to be able to handle general invariant matrix ensembles. In this contribution we extend our S-AMP approach to non-linear observation models. We obtain generalized AMP (GAMP)…

Standard derivations of ``time-independent perturbation theory'' of quantum mechanics cannot be applied to the general case where potentials are energy dependent or where the inverse free Green function is a non-linear function of energy.…

This paper derives the Feynman rules for the diagrammatic perturbation expansion of the effective action around an arbitrary solvable problem. The perturbation expansion around a Gaussian theory is well known and composed of one-line…

We consider membranes adhered through specific receptor-ligand bonds. Thermal undulations of the membrane induce effective interactions between adhesion sites. We derive an upper bound to the free energy that is independent of interaction…