相关论文: Angular Forces Around Transition Metals in Biomole…
We present a study of systems of single-molecule magnets using a semiclassical analysis and catastrophe theory. Separatrices in parameter space are constructed which are useful to determine the structure of the Hamiltonians energy levels.…
We consider in a quantum field theory framework the effects of a classical magnetic field on the spin and orbital angular momentum (OAM) of a free electron. We derive formulae for the changes in the spin and OAM due to the introduction of a…
Canonical variables for the Poisson algebra of quantum moments are introduced here, expressing semiclassical quantum mechanics as a canonical dynamical system that extends the classical phase space. New realizations for up to fourth order…
The transition metal-oxygen bond appears prominently throughout chemistry and solid-state physics. Many materials, from biomolecules to ferroelectrics to the components of supernova remnants contain this bond in some form. Many of these…
The absolute free energy -- or partition function, equivalently -- of a molecule can be estimated computationally using a suitable reference system. Here, we demonstrate a practical method for staging such calculations by growing a molecule…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
Foundational Machine Learning Potentials can resolve the accuracy and transferability limitations of classical force fields. They enable microscopic insights into material behavior through Molecular Dynamics simulations, which can crucially…
The two-body t-matrix is calculated directly as function of two vector momenta for different Malfliet-Tjon type potentials. At a few hundred MeV projectile energy the total amplitude is quite a smooth function showing only a strong peak in…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
We develop semiclassical approximations for calculating photoabsorption cross sections beyond the continuum threshold in quantum many-body systems. These approximations use the fully quantum-mechanical Wigner function of the ground state…
While the dynamics for three-dimensional axially symmetric two-electron quantum dots with parabolic confinement potentials is in general non-separable we have found an exact separability with three quantum numbers for specific values of the…
The potential profile across a biased molecular junction is calculated within the framework of a simple Thomas-Fermi type screening model. In particular, the relationship between this profile and the lateral molecular cross section is…
Off-diagonal hypervirial relationships, combined with quantum mechanical sum rules of charge-current conservation, offer a way for testing electronic excited-state transition energies and moments, which does not need any external reference.…
The theory of perfect crystals, founded upon the Bloch theorem, gives an understanding of extended quantum states grouped into energy bands, and permits the derivation of the dynamics of electrons in those states. The semiconductor physics…
Using a semiclassical mean field theory, we show that the screening potential exhibits a characteristic radial variation in the tunneling region in sharp contrast to the assumption of the constant shift in all previous works. Also, we show…
In this chapter, we discuss recent advances and new opportunities through methods of machine learning for the field of classical density functional theory, dealing with the equilibrium properties of thermal nano- and micro-particle systems…
We found that magnetic ground state of one-dimensional atomic chains of carbon-transition metal compounds exhibit half-metallic properties. They are semiconductors for one spin-direction, but show metallic properties for the opposite…
We study the motion of a particle in a particular magnetic field configuration both classically and quantum mechanically. For flux-free radially symmetric magnetic fields defined on circular regions, we establish that particle escape speeds…
Recently, it was predicted theoretically and verified experimentally that a pair of delayed and cross-polarized short laser pulses can create molecular ensembles with a well defined sense of rotation (clockwise or counterclockwise). Here we…
Functional integrals are central to modern theories ranging from quantum mechanics and statistical thermodynamics to biology, chemistry, and finance. In this work we present a new method for calculating functional integrals based on a…