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We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale…
We derive thermodynamic functionals for spatially inhomogeneous magnetization on a torus in the context of an Ising spin lattice model. We calculate the corresponding free energy and pressure (by applying an appropriate external field using…
We investigate the interaction effect between atoms and the finite size effect of a Bose-Einstein gas at finite temperature. Using a mean field approach, we derive the thermodynamic potential on finite systems and obtain the condensate…
Recent studies on the solvation of atomistic and nanoscale solutes indicate that a strong coupling exists between the hydrophobic, dispersion, and electrostatic contributions to the solvation free energy, a facet not considered in current…
We extend and benchmark the recently-developed Effective-Hamiltonian (EFFH) method [PRX Quantum $\bf{4}$, 020307 (2023)] as an approximation to the equilibrium state ("mean-force Gibbs state") of a quantum system at strong coupling to a…
Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces across chemically diverse compounds at reduced computational cost.…
In this paper, we study the thermodynamics of short-range central potentials, namely, the Lee-Wick potential, and the Plasma potential. In the first part of the paper we obtain the numerical solution for the orbits equation for these…
In this paper we study computationally feasible bounds for relative free energies between two many-particle systems. Specifically, we consider systems out of equilibrium that do not necessarily satisfy a fluctuation-dissipation relation,…
We propose a method to experimentally measure the internal energy of a system of ultracold atoms trapped in optical lattices by coupling them to the fields of two optical cavities. We show that the tunnelling and self-interaction terms of…
We study the thermodynamics of a two-species homogeneous and dilute Bose gas that is self-interacting and quadratically coupled to each other. We make use of field theoretical functional integral techniques and evaluate the one-loop finite…
We find the free-energy in the thermodynamic limit of a one dimensional XY model associated to a system of N qubits. The coupling among the sigma_i^z is a long range two bodies random interaction. The randomness in the couplings is the…
{\em Ab initio} techniques based on density functional theory in the projector-augmented-wave implementation are used to calculate the free energy and a range of other thermodynamic properties of liquid iron at high pressures and…
Global conformal invariance (GCI) of quantum field theory (QFT) in two and higher space-time dimensions implies the Huygens' principle, and hence, rationality of correlation functions of observable fields (see Commun. Math. Phys. 218 (2001)…
The computational modelling of reactions is simple in theory but can be quite tricky in practice. This article aims at the purpose of providing an assistance to a proper way of describing reactions theoretically and provides rough…
Starting from the Helmholtz free energy we calculate analytically first- and second-order derivatives, as internal energy and specific heats, for the ideal system and the exchange and correlation interactions covering a broad range of…
We present a new approach to analyze homogeneous nucleation based on non-equilibrium thermodynamics. The starting point is the formulation of a Gibbs equation for the variations of the entropy of the system, whose state is characterized by…
Accounting for nuclear quantum effects (NQEs) can significantly alter material properties at finite temperatures. Atomic modeling using the path-integral molecular dynamics (PIMD) method can fully account for such effects, but requires…
Thermofield dynamics has proven to be a very useful theory in high-energy physics, particularly since it permits the treatment of both time- and temperature-dependence on an equal footing. We here show that it also has an excellent…
We extend our recently developed interatomic potentials for UO_{2} to the mixed oxide fuel system (U,Pu,Np)O_{2}. We do so by fitting against an extensive database of ab initio results as well as to experimental measurements. The…
We present a cooling algorithm for ground state preparation of fermionic Hamiltonians. Our algorithm makes use of the Hamiltonian simulation of the considered system coupled to an ancillary fridge, which is regularly reset to its known…