Related papers: Computing Absolute Free Energy with Deep Generativ…
Free energy is arguably the most importance function(al) for understanding of molecular systems. A number of rigorous and approximate free energy calculation/estimation methods have been developed over many decades. One important issue, the…
The ground state energy of integrable asymptotically free theories can be conjecturally computed by using the Bethe ansatz, once the theory has been coupled to an external potential through a conserved charge. This leads to a precise…
We determine the equation of state of 2+1-flavor QCD with physical quark masses, in the presence of a constant (electro)magnetic background field on the lattice. To determine the free energy at nonzero magnetic fields we develop a new…
The free energy of a system is central to many material models. Although free energy data is not generally found directly, its derivatives can be observed or calculated. In this work, we present an Integrable Deep Neural Network (IDNN) that…
In this review we focus on the determination of phase diagrams by computer simulation with particular attention to the fluid-solid and solid-solid equilibria. The calculation of the free energy of solid phases using the Einstein crystal and…
Infinite projected entangled-pair states (iPEPS) provide a powerful tensor network ansatz for two-dimensional quantum many-body systems in the thermodynamic limit. In this paper we introduce an approach to accurately compute the energy…
Machine-learning potentials are usually trained on the ground-state, Born-Oppenheimer energy surface, which depends exclusively on the atomic positions and not on the simulation temperature. This disregards the effect of thermally-excited…
We present an extension of Alchemical Transfer Method (ATM) for the estimation of relative binding free energies of molecular complexes applicable to conventional as well as scaffold-hopping alchemical transformations. The method, named…
Work extractable from quantum system can be viewed as a resource to perform some tasks. Here, we try to related the work extractable to some resource theory. To do this, we consider completely passive states and passive states as free…
The estimation of rare event probabilities plays a pivotal role in diverse fields. Our aim is to determine the probability of a hazard or system failure occurring when a quantity of interest exceeds a critical value. In our approach, the…
Ensemble density functional theory (eDFT) is an exact time-independent alternative to time-dependent DFT (TD-DFT) for the calculation of excitation energies. Despite its formal simplicity and advantages in contrast to TD-DFT (multiple…
In this paper, we review the physical concepts of the nonequilibrium techniques for the calculation of free energies applied to magnetic systems using Monte Carlo simulations of different nonequilibrium processes. The methodology allows the…
In this thesis we examine methodologies for determining free energy differences (FEDs) of phases via Monte Carlo simulation. We identify and address three generic issues that arise in FED calculations; the choice of representation, the…
The calculation of the interfacial free energy between two thermodynamic phases is crucial across various fields, including materials science, chemistry, and condensed matter physics. In this study, we apply an existing thermodynamic…
An effective field theory approach is developed for calculating the thermodynamic properties of a field theory at high temperature $T$ and weak coupling $g$. The effective theory is the 3-dimensional field theory obtained by dimensional…
A recently developed model chemistry (jun-Cheap) has been slightly modified and proposed as an effective, reliable and parameter-free scheme for the computation of accurate reaction rates with special reference to astrochemical and…
We review a recently developed micellization theory, which is based on a free-energy approach and offers several advantages over the conventional one, based on mass action and rate equations. As all the results are derived from a single…
We seek to clarify the concept of active inference by disentangling it from the Free Energy Principle. We show how the optimizations that need to be carried out in order to implement active inference in discrete state spaces can be…
Striving to define very accurate vertical transition energies, we perform both high-level coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction (sCI) calculations (up to several millions of determinants)…
Free energies play a central role in characterising the behaviour of chemical systems and are among the most important quantities that can be calculated by molecular dynamics simulations. Solvation free energies in various organic solvents,…