相关论文: Reaching Full Correlation through Nonorthogonal Co…
Several data-driven approaches based on information theory have been proposed for analyzing high-order interactions involving three or more components of a network system. Most of these methods are defined only in the time domain and rely…
The configuration interaction (CI) method for calculating the exact eigenstates of a quantum-mechanical few-body system is problematic when applied to particles interacting through contact forces. In dimensions higher than one the approach…
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…
We present a method to calculate many-body states of interacting carriers in million atom quantum nanostructures based on atomistic tight-binding calculations and a combination of iterative selection of configurations and perturbation…
The interactions between holes in the Hubbard model, in the low density, intermediate to strong coupling limit, are investigated by systematically improving mean field calculations. The Configuration Interaction basis set is constructed by…
A second-order many-body perturbation correction to the relativistic Dirac-Hartree-Fock energy is evaluated stochastically by integrating 13-dimensional products of four-component spinors and Coulomb potentials. The integration in the real…
In the past decade, natural orbital functional (NOF) approximations have emerged as prominent tools for characterizing electron correlation. Despite their effectiveness, these approaches, which rely on natural orbitals and their associated…
A systematic method for determining correlated wavefunctions of extended systems in the ground and excited states is presented. It allows to fully exploit the power of quantum-chemical programs designed for correlation calculations of…
We apply the method of shortcuts to adiabaticity to nonequilibrium systems. For unitary dynamics, the system Hamiltonian is separated into two parts. One of them defines the adiabatic states for the state to follow and the nonadiabatic…
Akin to the traditional quasi-classical trajectory method for investigating the dynamics on a single adiabatic potential energy surface for an elementary chemical reaction, we carry out the dynamics on a 2-state ab initio potential energy…
An extended formulation of out-of-time-ordered correlators (OTOCs), which quantify noncommutative operator growth and information scrambling in quantum many-body systems, is developed for turbulence dynamics as a representative of…
Approximate full configuration interaction (FCI) calculations have recently become tractable for systems of unforeseen size thanks to stochastic and adaptive approximations to the exponentially scaling FCI problem. The result of an FCI…
We investigate the issue of the nonadiabatic superconductivity in uncorrelated systems. A local approximation is employed coherently with the weak dependence on the involved momenta. Our results show that nonadiabatic vertex corrections are…
We present algebraic diagrammatic construction theory for simulating spin-orbit coupling and electron correlation in charged electronic states and photoelectron spectra. Our implementation supports Hartree-Fock and multiconfigurational…
In this paper we present an invariant perturbation theory to adiabatic process according to the concepts of adiabatic orbits, adiabatic evolution orbit and U(1)-invariant adiabatic orbit. The probabilities of keeping the adiabatic orbit in…
In the framework of analytic approach to QCD, which has been recently intensively developed, the dependence of nonperturbative contributions in a running coupling of strong interaction on initial perturbative approximation to 3-loop order…
We describe a diagrammatic technique for non-Hermitian fermionic systems that is applicable in the steady state, and which allows addressing correlations effects by systematic expansion. Applying this method to exceptional points or rings,…
The recently proposed many-body expanded full configuration interaction (MBE-FCI) method is extended to excited states and static first-order properties different from total, ground state correlation energies. Results are presented for…
Ab initio calculations face the challenge of describing a complex multiscale quantum many-body system. The nuclear wave function has both strong short-range correlations and long-range contributions. Natural orbitals provide a means of…
Adiabatic approximations are a powerful tool for simplifying nonlinear quantum dynamics, and are applicable whenever a system exhibits a hierarchy of time scales. Current interest in small nonlinear quantum systems, such as few-mode…