Related papers: Multichannel quantum-defect theory for anisotropic…
We develop a statistical theory that describes quantum-mechanical scattering of a particle by a cavity when the geometry is such that the classical dynamics is chaotic. This picture is relevant to a variety of physical systems, ranging from…
We propose a new and general formalism for elementary chemical reactions where quantum electronic variables are used as reaction coordinates. This formalism is in principle applicable to all kinds of chemical reactions ionic or covalent.…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
We investigate the charge fluctuations of a large quantum dot coupled to a two-dimensional electron gas via a quantum point contact following the work of Matveev. We limit our discussion to the case where exactly two channels enter the dot…
We extend the rigorous adiabatic coupled-channel formalism to ultracold nonreactive atom-molecule collisions in the presence of an external magnetic field. The wavefunction of the collision complex is expanded in adiabatic basis states…
Orbital-free density functional theory (OFDFT) is a quantum chemistry formulation that has a lower cost scaling than the prevailing Kohn-Sham DFT, which is increasingly desired for contemporary molecular research. However, its accuracy is…
A theory of quantum dynamics based on a discrete structure underlying the space time manifold is developed for single particles. It is shown that at the micro domain the interaction of particles with the underlying discrete structure…
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…
Quasiparticle properties of quantum magnets with long-range interactions are investigated by high-order linked-cluster expansions in the thermodynamic limit. It is established that perturbative continuous unitary transformations on white…
Atomic nuclei are complex, quantum many-body systems whose structure manifests itself through intrinsic quantum states associated with different excitation modes or degrees of freedom. Collective modes (vibration and/or rotation) dominate…
Steady-state density functional theory, called i-DFT, is employed to compute spectral and transmission properties of general interacting nanoscale regions coupled to electronic reservoirs. Exchange-correlation functionals are constructed…
A multi-timescale hybrid model is proposed to study microscopically the degraded performance of electronic devices, covering three individual stages of radiation effects studies, including ultrafast displacement cascade, intermediate defect…
Any physical process can be represented as a quantum channel mapping an initial state to a final state. Hence it can be characterized from the point of view of communication theory, i.e., in terms of its ability to transfer information.…
A multi-channel scattering problem is studied from a point of view of integral equations system. The system appears while natural one-particle wave function equation of the electron under action of a potential with non-intersecting ranges…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…
The optical theorem is a fundamental aspect of quantum scattering theory. Here, we generalize this theorem to the case where the incident scattering state is a superposition of internal states of the collision partners, introducing…
Time-dependent current-density-functional theory (TDCDFT) provides an in principle exact scheme to calculate efficiently response functions for a very broad range of applications. However, the lack of approximations valid for a range of…
Quantum plasma physics is a rapidly evolving research field with a very inter-disciplinary scope of potential applications, ranging from nano-scale science in condensed matter to the vast scales of astrophysical objects. The theoretical…
We construct a quantum-control-assisted multi-observable variance-based uncertainty relation, and the uncertainty relation obtained indicates that we can prepare a quantum state, in which the measurement results of any observables can be…