相关论文: Quantum harmonic free energies for biomolecules an…
Quantum Nanomechanics is the emerging field which pertains to the mechanical behavior of nanoscale systems in the quantum domain. Unlike the conventional studies of vibration of molecules and phonons in solids, quantum nanomechanics is…
The dynamics of excitonic energy transfer in molecular complexes triggered by interaction with laser pulses offers a unique window into the underlying physical processes. The absorbed energy moves through the network of interlinked pigments…
We propose a q-deformed model of the anharmonic vibrations in diatomic molecules. We analyse the applicability of the model to the phenomenological Dunham's expansion by comparing with experimental data. Our methodology involves a global…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
Information-theoretic approaches provide a promising avenue for extending the laws of thermodynamics to the nanoscale. Here, we provide a general fundamental lower limit, valid for systems with an arbitrary Hamiltonian and in contact with…
We model the thermodynamics of local structures within the hard sphere liquid at arbitrary volume fractions through the \textit{morphometric} calculation of $n$-body correlations. We calculate absolute free energies of local geometric…
Vibrational spectra of condensed and gas-phase systems containing light nuclei are influenced by their quantum-mechanical behaviour. The quantum dynamics of light nuclei can be approximated by the imaginary time path integral (PI)…
Quantum computational chemistry holds great promise for simulating molecular systems more efficiently than classical methods by leveraging quantum bits to represent molecular wavefunctions. However, current implementations face significant…
The key problem of statistical physics standing over one hundred years is how to exactly calculate the partition function (or free energy) of many-body interaction systems, which severely hinders application of the theory for realistic…
In this paper, we examine the thermodynamic behavior of a quantum harmonic oscillator with a position-dependent mass (PDM), where spatial inhomogeneity is modeled through a deformation parameter {\alpha}. Based on the exact energy spectrum,…
An algebraic model based on Lie-algebraic and discrete symmetry techniques is applied to the analysis of thermodynamic vibrational properties of molecules. The local anharmonic effects are described by a Morse-like potential and the…
In this paper, a variational perturbation scheme for nonrelativistic many-Fermion systems is generalized to a Bosonic system. By calculating the free energy of an anharmonic oscillator model, we investigated this variational expansion…
It is often difficult to quantitatively determine if a new molecular simulation algorithm or software properly implements sampling of the desired thermodynamic ensemble. We present some simple statistical analysis procedures to allow…
The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…
Despite their simplicity, quantum harmonic oscillators are ubiquitous in the modeling of physical systems. They are able to capture universal properties that serve as reference for the more complex systems found in nature. In this spirit,…
Quantum thermodynamics seeks to extend non-equilibrium stochastic thermodynamics to small quantum systems where non-classical features are essential to its description. Such a research area has recently provided meaningful theoretical and…
The laws of thermodynamics apply equally well to quantum systems as to classical systems, and because of this quantum effects do not change the fundamental thermodynamic efficiency of isothermal refrigerators or engines. We show that,…
Efficient sampling from ensembles of Hamiltonian cycles is critical for predicting the thermodynamic properties of compact polymers, with applications including modeling protein and RNA folding and designing soft materials. Although…
Classical thermodynamics is unrivalled in its range of applications and relevance to everyday life. It enables a description of complex systems, made up of microscopic particles, in terms of a small number of macroscopic quantities, such as…
Lie-algebraic and quantum-algebraic techniques are used in the analysis of thermodynamic properties of molecules and solids. The local anharmonic effects are described by a Morse-like potential associated with the $su(2)$ algebra. A…