Related papers: Algebraic Approach to Molecular thermodynamics
We propose a simple model to study resonant tunneling through an organic molecule between to conducting leads, taking into account the vibrational modes of the molecule. We solve the model approximately analytically in the weak coupling…
To compute and analyze vibrationally resolved electronic spectra at zero temperature, we have recently implemented the on-the-fly ab initio extended thawed Gaussian approximation [A. Patoz et al., J. Phys. Chem. Lett. 9, 2367 (2018)], which…
The relation between algebraic and traditional calculations of molecular vibrations is investigated. An explicit connection between interactions in configuration space and the corresponding algebraic interactions is established.
In what has been described as the fourth age of Quantum Chemistry, variational nuclear motion programs are now routinely being used to obtain the vibration-rotation levels and corresponding wavefunctions of small molecules to the sort of…
We present calculations of frequency-dependent complex dielectric function of dense aluminum plasma by quantum molecular dynamics method for temperatures up to 20 kK. Analysis shows that the dependencies for real and imaginary parts can be…
Simulation schemes that allow to change molecular representation in a subvolume of the simulation box while preserving the equilibrium with the surrounding introduce conceptual problems of thermodynamic consistency. In this work we present…
Quantum computation of vibrational properties of molecules is a promising platform to obtain computational advantages for computational chemistry. However, fault-tolerant quantum computations of vibrational properties remain a relatively…
We address the study of the thermodynamics of a crystalline solid by applying q-deformed algebras. We based part of our study by considering both Einstein and Debye models. We have mainly explored the q-deformed thermal and electric…
Obtaining the free energy of large molecules from quantum mechanical energy functions is a longstanding challenge. We describe a method that allows us to estimate, at the quantum mechanical level, the harmonic contributions to the…
There exists a geometric phase for a quantum state during the adiabatic evolution of the system. If the adiabatic procedure happens between the system and the environment interacting with it similar to Born-Oppenheimer (BO) approximation,…
Linear-scaling electronic structure methods based on the calculation of moments of the underlying electronic Hamiltonian offer a computationally efficient and numerically robust scheme to drive large-scale atomistic simulations, in which…
The algebraic method enables one to study the properties of the spectrum of a quadratic Hamiltonian through the mathematical properties of a matrix representation called regular or adjoint. This matrix exhibits exceptional points where it…
We define a supersymmetric quantum mechanics of fermions that take values in a simple Lie algebra. We summarize what is known about the spectrum and eigenspaces of the Laplacian which corresponds to the Koszul differential d. Firstly, we…
The interplay of quantum statistics, interactions and temperature is studied within the framework of the bosonic two-component theory with repulsive delta-function interaction in one dimension. We numerically solve the thermodynamic Bethe…
By use of the conservation laws a four-site Hubbard model coupled to a particle bath within an external magnetic field in z-direction was diagonalized. The analytical dependence of both the eigenvalues and the eigenstates on the interaction…
Studies of quantum thermal effects on molecular excitation dynamics have often relied on oversimplified models, such as energy eigenstates or low-dimensional potentials, which fail to capture the complexity of real chemical systems. In…
We derive the semiclassical series for the partition function of a one-dimensional quantum-mechanical system consisting of a particle in a single-well potential. We do this by applying the method of steepest descent to the path-integral…
We present the development of the approach to thermodynamics based on measurement. First of all, we recall that considering classical thermodynamics as a theory of measurement of extensive variables one gets the description of thermodynamic…
Algebraic quantum field theory is an approach to relativistic quantum physics, notably the theory of elementary particles, which complements other modern developments in this field. It is particularly powerful for structural analysis but…
A new web-server called The Molecule Calculator (MolCalc) is presented. The entry page is a molecular editor (JSmol) for interactive molecule building. The resulting structure can then be used to estimate molecular properties such as heats…