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The prediction of the biologically active native conformation of a protein is one of the fundamental challenges of structural biology. This problem remains yet unsolved mainly due to three factors: the partial knowledge of the effective…
For a general dark-energy equation of state, we estimate the maximum possible radius of massive structures that are not destabilized by the acceleration of the cosmological expansion. A comparison with known stable structures constrains the…
Free energies of molecules can be calculated by quantum computations or by normal mode classical calculations. However, the first can be computationally impractical for large molecules and the second is based on the assumption of harmonic…
Energy infrastructure planning under uncertainty has become increasingly complex as electrification, interdependence between energy carriers, decarbonization, and extreme weather events reshape long-term investment decisions. This paper…
The nucleation process under different external conditions is considered. It is shown that the duration of this process can be connected with the microscopic corrections to the free energy of the critical embryo. Connection between…
We analyse the finite-size corrections to the free energy of crystals with a fixed center of mass. When we explicitly correct for the leading ($\ln N/N$) corrections, the remaining free energy is found to depend linearly on 1/N.…
Machine learning is employed to build an energy density functional for self-bound nuclear systems for the first time. By learning the kinetic energy as a functional of the nucleon density alone, a robust and accurate orbital-free density…
An increasing number of studies using energy system optimisation models are conducted with higher spatial and temporal resolution. This comes with a computational cost which places a limit on the size, complexity, and detail of the model.…
We consider the question of whether thermodynamic macrostates are objective consequences of dynamics, or subjective reflections of our ignorance of a physical system. We argue that they are both; more specifically, that the set of…
Biology achieves novel functions like error correction, ultra-sensitivity and accurate concentration measurement at the expense of free energy through Maxwell Demon-like mechanisms. The design principles and free energy trade-offs have been…
An energy functional for orbital based $O(N)$ calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical…
Dynamical system analysis of a universe model which contains matter, radiation, and quintessence with exponential potential, $V \!(\phi)=V_{\!o} \, exp(-\alpha \kappa \phi) \,$, is studied in the light of recent observations and the…
We consider two types of convolutions ($\ast$ and $\star$) of functions on spaces of finite configurations (finite subsets of a phase space), and some their properties are studied. A connection of the $\ast$-convolution with the convolution…
Observational evidence indicating that the expansion of the universe is accelerating has surprised cosmologists in recent years. Cosmological models have sought to explain this acceleration by incorporating `dark energy', of which the…
For the study of complex synthetic and biological molecular systems by computer simulations one is still restricted to simple model systems or to by far too small time scales. To overcome this problem multiscale techniques are being…
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including…
Physics and economics are two disciplines that share the common challenge of linking microscopic and macroscopic behaviors. However, while physics is based on collective dynamics, economics is based on individual choices. This conceptual…
Building on nonintrinsic Landau theory, we introduce continuum free-energy computing as a new computing paradigm in which problem instances are encoded in programmable free-energy functionals and solved by intrinsic relaxational dynamics.…
A stochastic mode reduction strategy is applied to multiscale models with a deterministic energy-conserving fast sub-system. Specifically, we consider situations where the slow variables are driven stochastically and interact with the fast…
Reversibility is a key issue in the interface between computation and physics, and of growing importance as miniaturization progresses towards its physical limits. Most foundational work on reversible computing to date has focussed on…