Related papers: A biorthonormal formalism for nonadiabatic coupled…
We present an approach for carrying out non-adiabatic molecular dynamics simulations of systems in which non-adiabatic transitions arise from the coupling between the classical atomic motions and a quasi-continuum of electronic quantum…
Mixed quantum-classical mechanics descriptions are critical to modeling coupled electron-nuclear dynamics, i.e. non-adiabatic molecular dynamics, relevant to photochemical and photophysical processes. We argue that, for polyatomic…
We build on the concept of eigenvector continuation to develop an efficient multi-state method for the rigorous and smooth interpolation of a small training set of many-body wavefunctions through chemical space at mean-field cost. The…
This paper provides a description of an algebraic setting for the Lagrangian formalism over graded algebras and is intended as the necessary first step towards the noncommutative C-spectral sequence (variational bicomplex). A noncommutative…
Starting with the exact factorization of the molecular wavefunction, this paper presents the results from the numerical implementation in nonadiabatic molecular dynamics of the recently proposed bohmion method. Within the context of quantum…
We introduce a fully antisymmetrized treatment of three-cluster dynamics within the ab initio framework of the no-core shell model/resonating-group method (NCSM/RGM). Energy-independent non-local interactions among the three nuclear…
Complete orthonormal sets of exponential-type orbitals with non-integer principal quantum numbers are discussed as basis functions in non-relativistic Hartree-Fock-Roothaan electronic structure calculations of atoms. A method is proposed to…
A new approach to nonperturbative calculations in quantum electrodynamics is proposed. The approach is based on a regular iteration scheme for solution of Schwinger-Dyson equations for generating functional of Green functions. The approach…
A given set of data-points in some feature space may be associated with a Schrodinger equation whose potential is determined by the data. This is known to lead to good clustering solutions. Here we extend this approach into a full-fledged…
A modified system of equations of electrodynamics has been obtained. Beside the Lagrangian one an alternative gauge-like formalism has been developed to introduce the toroid moment contributions in the equations obtained. The two potential…
The quantum mechanical motion of the atomic nuclei is considered over a single- or a multi-dimensional subspace of electronic states which is separated by a gap from the rest of the electronic spectrum over the relevant range of nuclear…
In this paper we apply the formalism of the analytical signal theory to the Schrodinger wavefunction. Making use exclusively of the wave-particle duality and the principle of relativistic covariance, we actually derive the form of the…
A Lagrangian formalism is developed for a general nondissipative quasiperiodic nonlinear wave with trapped particles in collisionless plasma. The adiabatic time-averaged Lagrangian density $\mcc{L}$ is expressed in terms of the…
We review techniques for simulating fully quantum nonadiabatic dynamics using the frozen-width moving Gaussian basis functions to represent the nuclear wavefunction. A choice of these basis functions is primarily motivated by the idea of…
We argue that quaternions form a natural language for the description of quantum-mechanical wavefunctions with spin. We use the quaternionic spinor formalism which is in one-to-one correspondence with the usual spinor language. No…
The definition for the Slater-type orbitals is generalized. Transformation between an orthonormal basis function and the Slater-type orbital with non-integer principal quantum numbers is investigated. Analytical expressions for the linear…
In our previous article Phys. Rev. Lett. 127 (2021) 271601, we announced a novel 'democratic' Lagrangian formulation of general nonlinear electrodynamics in four dimensions that features electric and magnetic potentials on equal footing.…
The complex geometry underlying the Schr\"odinger dynamics of coherent states for non-Hermitian Hamiltonians is investigated. In particular two seemingly contradictory approaches are compared: (i) a complex WKB formalism, for which the…
We present explicit form of non-adiabatic coupling (NAC) elements of nuclear Schroedinger equation (SE) for a coupled tri-state electronic manifold in terms of mixing angles of real electronic basis functions. If the adiabatic-diabatic…
We propose a new formulation of time-dependent coupled cluster with adaptive basis functions and division of the one-particle space into active and secondary subspaces. The formalism is fully bivariational in the sense of a real-valued…