Related papers: Algebraic Approach to Molecular thermodynamics
The quantum mechanical version of a classical model for studying the orientational degrees of freedom corresponding to a nematic liquid composed of biaxial molecules is presented. The effective degrees of freedom are described by operators…
An approach is proposed enabling to effectively describe the behaviour of a bosonic system. The approach uses the quantum group $GL_{p,q}(2)$ formalism. In effect, considering a bosonic Hamiltonian in terms of the $GL_{p,q}(2)$ generators,…
A theoretical study is reported of the molecular-to-atomic transition in solid hydrogen at high pressure. We use the diffusion quantum Monte Carlo method to calculate the static lattice energies of the competing phases and a…
A unified theory is presented for finite-temperature many-body perturbation expansions of the anharmonic vibrational contributions to thermodynamic functions: the free energy, internal energy, and entropy. The theory is diagrammatically…
We conduct experiments on two-dimensional packings of colloidal thermosensitive hydrogel particles whose packing fraction can be tuned above the jamming transition by varying the temperature. By measuring displacement correlations between…
We implement a variational quantum algorithm to investigate the chiral condensate in a 1+1 dimensional SU(2) non-Abelian gauge theory. The algorithm is evaluated using a proposed Monte Carlo sampling method, which allows the extension to…
The quantum algebra suq(2) is introduced as a deformation of the ordinary Lie algebra su(2). This is achieved in a simple way by making use of $q$-bosons. In connection with the quantum algebra suq(2), we discuss the q-analogues of the…
We combine the semiclassical Herman--Kluk approximation with the coherence thermofield dynamics in order to evaluate vibrationally resolved electronic spectra at nonzero temperatures. In coherence thermofield dynamics, the dipole time…
The thermoelectric properties of a molecular junction model, appropriate for large molecules such as fullerenes, are studied within a non-equilibrium adiabatic approach in the linear regime at room temperature. A self-consistent calculation…
Based on Density Functional Theory and Density Functional Perturbation Theory we have studied the thermodynamical and vibrational properties of Mg(AlH$_4$)$_2$.
The Kittel--Shore Hamiltonian characterizes $N$ spins with identical long-range interactions, and the $\mathfrak{su}(2)$ coalgebra has been proven to be a symmetry of this model, which can be exactly solved. By using quantum groups and, in…
A quantum-field approach to studying the Bose systems at finite temperatures and in states with spontaneously broken symmetry, in particular in a superfluid state, is proposed. A generalized model of a self-consistent field (SCF) for…
2-group global symmetries are a particular example of how higher-form and conventional global symmetries can fuse together into a larger structure. We construct a theory of hydrodynamics describing the finite-temperature realization of a…
A novel geometric formalism for statistical estimation is applied here to the canonical distribution of classical statistical mechanics. In this scheme thermodynamic states, or equivalently, statistical mechanical states, can be…
The use of dynamical symmetries or spectrum generating algebras for the solution of the nuclear many-body problem is reviewed. General notions of symmetry and dynamical symmetry in quantum mechanics are introduced and illustrated with…
In this article we review aspects of charge and heat transport in interacting quantum dots and molecular junctions under stationary and time-dependent non-equilibrium conditions due to finite electrical and thermal bias. In particular, we…
Gauge-invariant polynomial functions of matrix and tensor variables capture combinatorial structures of gauge-string duality, which can be usefully organised using finite-dimensional associative algebras. I review recent work on eigenvalue…
We apply variational principles in the context of geometrothermodynamics. The thermodynamic phase space ${\cal T}$ and the space of equilibrium states ${\cal E}$ turn out to be described by Riemannian metrics which are invariant with…
A model for the thermodynamics of a quantum heat bath is introduced. Under the assumption that the bath molecules have finitely many degrees of freedom and are weakly interacting, we present a general derivation of the equation of state of…
A quantum molecular model for fermions is investigated which works with antisymmetrized many-body states composed of localized single-particle wave packets. The application to the description of atomic nuclei and collisions between them…