相关论文: Particle correlation from uncorrelated non Born-Op…
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…
A variational solution procedure is reported for the many-particle no-pair Dirac-Coulomb-Breit Hamiltonian aiming at a parts-per-billion (ppb) convergence of the atomic and molecular energies, described within the fixed nuclei…
In this article, we transform the previously-derived microscopic rotational-model Schrodinger equation into a form suitable for describing oscillations-coupled-to-intrinsic motion in spherical nuclei. The resulting equation is decomposed…
Composite system is studied in noncommutative phase space with preserved rotational symmetry. We find conditions on the parameters of noncommutativity on which commutation relations for coordinates and momenta of the center-of-mass of…
We present a novel quantum-classical approach to non-adiabatic dynamics, deduced from the coupled electronic and nuclear equations in the framework of the exact factorization of the electron-nuclear wave function. The method is based on the…
We present an implementation of a time-dependent multiconfiguration self-consistent-field (TD-MCSCF) method [R. Anzaki et al., Phys. Chem. Chem. Phys. 19, 22008 (2017)] with the full configuration interaction expansion for coupled…
We present an efficient approach to the electron correlation problem that is well-suited for strongly interacting many-body systems, but requires only mean-field-like computational cost. %which is based on orbital optimization of electron…
We present an analytic model of thermal state-to-state rotationally inelastic collisions of polar molecules in electric fields. The model is based on the Fraunhofer scattering of matter waves and requires Legendre moments characterizing the…
The dynamics of time-dependent coupled oscillator model for the charged particle motion subjected to a time-dependent external magnetic field is investigated. We used canonical transformation approach for the classical treatment of the…
Non-equilibrium Green's Function (NGF) method is a powerful tool for studying the evolution of quantum many-body systems. Different types of correlations can be systematically incorporated within the formalism. The time evolution of the…
We extend the capabilities of correlation energy functionals based on the adiabatic-connection fluctuation-dissipation theorem by implementing the analytical atomic forces within the random phase approximation (RPA), in the context of plane…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…
The response of a test particle, both for the free case and under the harmonic oscillator potential, to circularly polarized gravitational waves is investigated in a noncommutative quantum mechanical setting. The system is quantized…
The diagonalization of the metrical Hamiltonian of a scalar field with an arbitrary coupling with a curvature in N-dimensional homogeneous isotropic space is performed. The energy spectrum of the corresponding quasiparticles is obtained.…
Symmetry considerations are at the core of the major frameworks used to provide an effective mathematical representation of atomic configurations that is then used in machine-learning models to predict the properties associated with each…
We consider the Hamiltonian system of scalar wave field and a single nonrelativistic particle coupled in a translation invariant manner. The particle is also subject to a confining external potential. The stationary solutions of the system…
Theory of non-equilibrium Green's function (NGF) provides a practical framework for studying quantum many-body systems out of equilibrium. Extending the previous mean field approach developed for nuclear systems in one dimension with NGF,…
A translation invariant Hamiltonian $H$ in the nonrelativistic quantum electrodynamics is studied. This Hamiltonian is decomposed with respect to the total momentum $\tot$: $$H=\int_{\BR} ^\oplus \fri(P) dP,$$ where the self-adjoint fiber…
We explore the impact of optimizations of the single-particle basis on the convergence behavior and robustness of ab initio no-core shell model calculations. Our focus is on novel basis sets defined by the natural orbitals of a correlated…
We derive an electron-vibration model Hamiltonian in a quantum chemical framework, and explore the extent to which such a Hamiltonian can capture key effects of nonadiabatic dynamics. The model Hamiltonian is a simple two-body operator, and…