相关论文: A comparison between algebraic models of molecular…
We propose an alternative to the usual time--independent Born--Oppenheimer approximation that is specifically designed to describe molecules with non--symmetrical hydrogen bonds. In our approach, the masses of the hydrogen nuclei are scaled…
Using a Poisson bracket representation, in 3D, of the Lie algebra $\mathfrak{sl}(2)$, we first use highest weight representations to embed this into larger Lie algebras. These are then interpreted as symmetry and conformal symmetry algebras…
A fermion realization of the compact symplectic sp(4) algebra provides a natural framework for studying isovector pairing correlations in nuclei. While these correlations manifest themselves most clearly in the binding energies of 0^+…
Nonadiabatic ring-polymer molecular dynamics employs the mapping approach to describe nonadiabatic effects within the ring-polymer ansatz. In this paper, it is generalized to allow for the nuclear and electronic degrees of freedom to be…
Two identical non-interacting fermions in a three-dimensional harmonic oscillator well are bosonised exactly according to a recently developed general algebraic scheme. Rotational invariance is taken into account within the scheme for the…
Coherent multidimensional spectroscopy enables detailed investigations of vibronic effects in molecular and solid-state systems. We present explicit analytical expressions for multidimensional nonlinear response functions in the presence of…
We describe a new approach based on semiclassical molecular dynamics that allows to simulate infrared absorption or emission spectra of molecular systems with inclusion of anharmonic intensities. This is achieved from semiclassical power…
We present and test an approximate method for the semiclassical calculation of vibrational spectra. The approach is based on the mixed time-averaging semiclassical initial value representation method, which is simplified to a form that…
We introduce a translational and rotational invariant local representation for vector fields, which can be employed in the construction of machine-learning energy models of solids and molecules. This allows us to describe, on the same…
We describe some semiclassical spectral properties of Harper-like operators, i.e. of one-dimensional quantum Hamiltonians periodic in both momentum and position. The spectral region corresponding to the separatrices of the classical…
In this paper we design and use two Deep Learning models to generate the ground and excited wavefunctions of different Hamiltonians suitable for the study the vibrations of molecular systems. The generated neural networks are trained with…
Benchmark-quality rovibrational data are reported for the methane dimer from variational nuclear motion computations using an ab initio intermolecular potential energy surface reported by [M. P. Metz et al., Phys. Chem. Chem. Phys., 2019,…
Quantum beats in nonlinear spectroscopy of molecular aggregates are often attributed to electronic phenomena of excitonic systems, while nuclear degrees of freedom are commonly included into models as overdamped oscillations of bath…
We show the natural relation between the Wigner Hamiltonian and the conformal Hamiltonian. It is presented a model in (super)conformal quantum mechanics with (super)conformal symmetry in the Wigner-Heisenberg algebra picture $ [x,p_{x}]=…
Algorithms for embedding certain types of nilpotent subalgebras in maximal subalgebras of the same type are developed, using methods of real algebraic groups. These algorithms are applied to determine non-conjugate subalgebras of the…
We derive a Hierarchical Equations of Motion (HEOM) description of nonadiabatic Herzberg-Teller type coupling effects and of non-Condon effects in a system of electronic transitions interacting with intra- and inter-molecular vibrational…
A general algorithm for computing the quadrupole-hyperfine effects in the rovibrational spectra of polyatomic molecules is presented for the case of ammonia (NH$_3$). The method extends the general variational approach TROVE by adding the…
We construct an effective Hamiltonian of interacting bosons, based on scattered radiation off vibrational modes of designed molecular architectures. Making use of the infinite yet countable set of spatial modes representing the scattering…
We apply the method of spectral sequences to study classical problems in analysis. We illustrate the method by finding polynomial vector fields that commute with a given polynomial vector field and finding integrals of polynomial…
The antisymmetrized geminal power (AGP) wavefunction has a long history and is known by different names in various chemical and physical problems. There has been recent interest in using AGP as a starting point for strongly correlated…