相关论文: Angular Forces Around Transition Metals in Biomole…

Machine learning is used to approximate the kinetic energy of one dimensional diatomics as a functional of the electron density. The functional can accurately dissociate a diatomic, and can be systematically improved with training. Highly…

Sum rules provide useful insights into transition strength functions and are often expressed as expectation values of an operator. In this letter I demonstrate that non-energy-weighted transition sum rules have strong secular dependences on…

We study the interaction of a light beams carrying angular momentum with a single, trapped and well localized ion. We provide a detailed calculation of selection rules and excitation probabilities for quadrupole transitions. The results…

A time dependent variational principle is used to dequantize a second order quadrupole boson Hamiltonian. The classical equations for the generalized coordinate and the constraint for angular momentum are quantized and then analytically…

Suppose a classical electron is confined to move in the $xy$ plane under the influence of a constant magnetic field in the positive $z$ direction. It then traverses a circular orbit with a fixed positive angular momentum $L_z$ with respect…

We construct a field theory to describe energy averaged quantum statistical properties of systems which are chaotic in their classical limit. An expression for the generating function of general statistical correlators is presented in the…

The lifetime of protein domains and ligand-receptor complexes under force is crucial for mechanosensitive functions, while many aspects of how force affects the lifetime still remain poorly understood. Here, we report a new analytical…

A semiclassical method of complex trajectories for the calculation of the tunneling exponent in systems with many degrees of freedom is further developed. It is supplemented with an easily implementable technique, which enables one to…

Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. However, the predictive power of these simulations is only as…

Strong electric fields can be used to align molecules. However, a non-polar molecule such as H$_2$ has no preference for its orientation. There are thus two equivalent configurations with equal energy separated by a potential-energy…

We derive the semiclassical WKB quantization condition for obtaining the energy band edges of periodic potentials. The derivation is based on an approach which is much simpler than the usual method of interpolating with linear potentials in…

We introduce a representation of any atom in any chemical environment for the generation of efficient quantum machine learning (QML) models of common electronic ground-state properties. The representation is based on scaled distribution…

Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential for varying strength of electron-electron (e-e) interaction. Using this potential we explicitly calculate the energy of their positive…

Semiclassical catastrophes in the dynamics of a quantum rotor (molecule) driven by a strong time-varying field are considered. We show that for strong enough fields, a sharp peak in the rotor angular distribution can be achieved via…

We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…

We derive the fundamental equations of an optimal control theory for systems containing both quantum electrons and classical ions. The system is modeled with Ehrenfest dynamics, a non-adiabatic variant of molecular dynamics. The general…

Duality transformations within the quantum mechanics of a finite number of degrees of freedom can be regarded as the dependence of the notion of a quantum, i.e., an elementary excitation of the vacuum, on the observer on classical phase…

We construct a tensor model for nematic phases of bent-core molecules from molecular theory. The form of free energy is determined by molecular symmetry, which includes the couplings and derivatives of a vector and two second-order tensors,…

Simulations that couple different classical molecular models in an adaptive way by changing the number of degrees of freedom on the fly, are available within reasonably consistent theoretical frameworks. The same does not occur when it…

We perform quantum mechanically exact calculations of resonances in the spectrum of the hydrogen atom in crossed external fields and establish a close connection between the classical transition state in phase space and features in the…