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

Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…

Processes that break molecular bonds are typically observed with molecules occupying a mixture of quantum states and successfully described with quasiclassical models, while a few studies have explored the distinctly quantum mechanical…

We derive a semiclassical formula for the tunneling current of electrons trapped in a potential well which can tunnel into and across a wide quantum well. The calculations idealize an experimental situation where a strong magnetic field…

Quantum computation is based on implementing selected unitary transformations which represent algorithms. A generalized optimal control theory is used to find the driving field that generates a prespecified unitary transformation. The…

Semiclassical transition probabilities characterize transfer of energy between "hard" and "soft" modes in various physical systems. We establish the boundary problem for singular euclidean solutions used to calculate such probabilities.…

Combining the features of molecular wires and femtosecond laser pulses gives the unique opportunity to optically switch electron currents in molecular devices with very high speed. Based on a weak-coupling approximation between wire and…

Biomolecular force fields have been traditionally derived based on a mixture of reference quantum chemistry data and experimental information obtained on small fragments. However, the possibility to run extensive molecular dynamics…

Semileptonic $\tau$ decays mainly proceed via interactions between charged lepton and quark currents. The hadronization of the quark current is intrinsically nonperturbative and generally cannot be addressed analytically. In these…

Abstract Machine learning models, trained on data from ab initio quantum simulations, are yielding molecular dynamics potentials with unprecedented accuracy. One limiting factor is the quantity of available training data, which can be…

The angular momentum of molecules, or, equivalently, their rotation in three-dimensional space, is ideally suited for quantum control. Molecular angular momentum is naturally quantized, time evolution is governed by a well-known Hamiltonian…

In the semiclassical picture of photoionization process in intense laser fields, the ionization rate solely depends on the amplitude of the electric field and the final photoelectron momentum corresponds to the instant of ionization of the…

The critical value of the atom-field coupling strength for a finite number of atoms is deter- mined by means of both, semiclassical and exact solutions. In the semiclassical approach we use a variational procedure with coherent and…

Energy-dependent sum rules are useful tools in many fields of physics. In nuclear physics, they typically involve an integration of the response function over the nuclear spectrum with a weight function composed of integer powers of the…

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…

Accurate molecular force fields are of paramount importance for the efficient implementation of molecular dynamics techniques at large scales. In the last decade, machine learning methods have demonstrated impressive performances in…

We study the back-reaction of quantum systems onto classical ones. Taking the starting point that semi-classical physics should be described at all times by a point in classical phase space and a quantum state in Hilbert space, we consider…

One reason that free energy difference calculations are notoriously difficult in molecular systems is due to insufficient conformational overlap, or similarity, between the two states or systems of interest. The degree of overlap is…

Examination of symmetry energy is carried out on the basis of an elementary binding-energy formula. Constraints are obtained on the energy value at the normal nuclear density and on the density dependence of the energy at subnormal…

Calculating intermolecular charge transfer integrals in organic semiconductors requires substantial computer resource for each individual calculation. We might alternatively construct a machine learning model for transfer integrals, which…

The quantum description of an atom with a magnetic quadrupole moment in the presence of a uniform effective magnetic field is analysed. The atom is also subject to rotation and a scalar potential proportional to the inverse of the radial…