Related papers: Invariant Time-Dependent Exchange Perturbation The…
We discuss the time-dependent formulation of perturbation theory in the context of the interacting zeroth-order Hamiltonians that appear in multi-reference situations. As an example, we present a time-dependent formulation and…
Systems whose underlying classical dynamics are chaotic exhibit signatures of the chaos in their quantum mechanics. We investigate the possibility of using time-dependent density functional theory (TDDFT) to study the case when chaos is…
Time-dependent density functional theory (TDDFT) is a standard approach for calculating optical excitations of molecules and solids, while ensemble DFT (EDFT) is a promising alternative under development. We introduce ensemble TDDFT…
Fission resulting from collision of atomic nuclei is systematically investigated based on time-dependent density functional calculations. Time-dependent density functional theory (TDDFT) is a framework, which enables us to treat quantum…
We consider a general problem of inelastic collision of particles interacting with power-law potentials. Using quantum defect theory we derive an analytical formula for the energy-dependent complex scattering length, valid for arbitrary…
In the development of equations of state for polyatomic molecules, thermodynamic perturbation theory (TPT) is widely used to calculate the change in free energy due to chain formation. TPT is a simplification of a more general and exact…
We use a simple iterative perturbation theory to study the singlet-triplet (ST) transition in lateral and vertical quantum dots, modeled by the non-equilibrium two-level Anderson model. To a great surprise, the region of stable perturbation…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
The scattering of electromagnetic waves from obstacles with wave-material interaction in thin layers on the surface is described by generalized impedance boundary conditions, which provide effective approximate models. In particular, this…
Two methodological troubles of the quantum theory of collisions are considered. The first is the undesirable interference of the incident and scattered waves in the stationary approach to scattering. The second concerns the nonstationary…
This paper deals with the theory of collisions between two ultracold particles with a special focus on molecules. It describes the general features of the scattering theory of two particles with internal structure, using a time-independent…
The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that a sharp definition for the charge of molecular fragments…
This article solves two major tasks that frequently arise in the theory of electron collisions with a target molecular cation. First, it extends the energy-dependent frame transformation treatment(EDFT), which is needed to map fixed-nuclei…
We propose a machine learning based approach to develop the exchange-correlation potential of time dependent density functional theory (TDDFT). The neural network projection from the time-varying electron densities to the corresponding…
An exact theoretical framework based on Time Dependent Density Functional Theory (TDDFT) is proposed in order to deal with the time-dependent quantum transport in fully interacting systems. We use a \textit{partition-free} approach by Cini…
The cluster perturbation theory (CPT) is one of the simplest but systematic quantum cluster approaches to lattice models of strongly correlated electrons with local interactions. By treating the inter-cluster potential, in addition to the…
The elastic scattering of twisted electrons by diatomic molecules is studied within the framework of the non-relativistic first Born approximation. In this process, the coherent interaction of incident electrons with two molecular centers…
We consider a finite system of hard spheres that collide inelastically according to a particular model, losing a fixed amount of kinetic energy at each collision. We develop the theory of the Transport-Collision-Transport (TCT) dynamics,…
The dynamics and processes involved in particle-molecule scattering, including nuclear dynamics, are described and analyzed using various quantum information quantities throughout the different stages of the scattering. The main process…
We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the stochastic Schr\"odinger equation and uses a Hamiltonian from…