Related papers: A biorthonormal formalism for nonadiabatic coupled…
Nonadiabatic molecular dynamics simulations aim to describe the coupled electron-nuclear dynamics of molecules in excited electronic states. These simulations have been applied to understand a plethora of photochemical and photophysical…
While coupled cluster theory accurately models weakly correlated quantum systems, it often fails in the presence of strong correlations where the standard mean-field picture is qualitatively incorrect. In many cases, these failures can be…
Every physical regime is some sort of approximation of reality. One lesser-known realm that is the semiquantal regime, which may be used to describe systems with both classical and quantum subcomponents. In the present review, we discuss…
We study the generation of electronic ring currents in the presence of nonadiabatic coupling using circularly polarized light. For this, we introduce a solvable model consisting of an electron and a nucleus rotating around a common center…
Development of quantum engineering put forward new theoretical problems. Behavior of a single mesoscopic cell (device) we may usually describe by equations of quantum mechanics. However if experimentators gather hundreds of thousands of…
The nonadiabatic quantum kinetic equations and Dirac-Heisenberg-Wigner formalism for Schwinger pair production in a spatially uniform and time-varying electric field with multiple components are derived and proven to be equivalent. The…
The Hartree-Fock-Rothaan equations are solved for He-like ions using the iterative self-consistent method. New complete and orthonormal sets of exponential-type orbitals are employed as the basis. These orbitals satisfy the orthonormality…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
Describing the Coulomb interactions between electrons in atomic or molecular systems is an important step to help us obtain accurate results for the different observables in the system. One convenient approach is to separate the dynamic…
A numerical algorithm for studying strongly correlated electron systems is proposed. The groundstate wavefunction is projected out after numerical renormalization procedure in the path integral formalism. The wavefunction is expressed from…
Green's function theory has emerged as a powerful many-body approach not only in condensed matter physics but also in quantum chemistry in recent years. We have developed a new all-electron implementation of the BSE@GW formalism using…
We extend coupled-cluster theory performed on top of a Slater determinant breaking rotational symmetry to allow for the exact restoration of the angular momentum at any truncation order. The main objective relates to the description of…
It is shown that evolution of an open quantum system can be exactly described in terms of wave function which obeys Schrodinger equation with randomly varying parameters whose statistics is universally determined by separate dynamics of the…
In this work we show that the systems of balance equations (balance systems) of continuum thermodynamics occupy a natural place in the variational bicomplex formalism. We apply the vertical homotopy decomposition to get a local splitting…
The non-holonomic deformations of non-local integrable systems belonging to the Nonlinear Schrodinger family are studied using the Bi-Hamiltonian formalism as well as the Lax pair method. The non-local equations are first obtained by…
The Born-Oppenheimer approximation leads to the counterintuitive result of a vanishing electronic flux density upon vibrational dynamics in the electronic ground state. To circumvent this long known issue, we propose using pairwise…
We analyze a mixed quantum-classical algorithm recently derived from the exact factorization equations [Min, Agostini, Gross, PRL {\bf 115}, 073001 (2015)] to show the role of the different terms in the algorithm in bringing about…
The irreducible representations of the extended Galilean group are used to derive infinite sets of symmetric and asymmetric second-order differential equations with constant coeffcients. All derived equations are local and their Lagrangians…
A systematic procedure is proposed for deriving all the gauge symmetries of the general, not necessarily variational, equations of motion. For the variational equations, this procedure reduces to the Dirac-Bergmann algorithm for the…
A general theoretical framework is derived for the recently developed multi-state trajectory (MST) approach from the time dependent Schr\"odinger equation, resulting in equations of motion for coupled nuclear-electronic dynamics equivalent…