相关论文: On the Quantum Theory of Molecules

The paper presents a theoretical study of the dynamics of the H + HCl system on the potential energy surface (PES) of Bian and Werner (Bian, W.; Werner, H. -J., J. Chem. Phys. 2000, 112, 220). A time-dependent wave packet approach was…

Understanding how an isolated quantum system evolves toward a thermal state from an initial state far from equilibrium such as one prepared by a global quantum quench has attracted significant interest in recent years. This phenomenon can…

Theoretical calculations are contributing a significantly higher proportion of data to contemporary spectroscopic databases, which have traditionally relied on experimental observations and semi-empirical models. It is now a common…

Classical mechanics is a singular theory in that real-energy classical particles can never enter classically forbidden regions. However, if one regulates classical mechanics by allowing the energy E of a particle to be complex, the particle…

With the rapid development of quantum technology, one of the leading applications is the simulation of chemistry. Interestingly, even before full scale quantum computers are available, quantum computer science has exhibited a remarkable…

We present a study of student understanding of energy in quantum mechanical tunneling and barrier penetration. This paper will focus on student responses to two questions that were part of a test given in class to two modern physics classes…

A universal energy eigenvalue equation is proposed in this paper. It is proven that the unique set of eigenfunctions or preferred basis exists for any non-isolated sub-system. Applying the new eigenvalue equation to the relative motion of a…

Quantum energy inequalities (QEIs) express restrictions on the extent to which weighted averages of the renormalized energy density can take negative expectation values within a quantum field theory. Here we derive, for the first time, QEIs…

In this work, we propose a multi-scale protocol for routine theoretical studies of chemical reaction mechanisms. The initial reaction paths of our investigated systems are sampled using the Nudged-Elastic Band (NEB) method driven by a cheap…

An alternative to the well-known complete form of the Mie-Gr\"uneisen equation of state (EOS) for water is suggested. A closed analytical description of the self-consistent EOS for an arbitrary medium based only on the first law of…

We present an analytical model for calculating the thermodynamic properties of monoatomic liquids using a rough potential energy surface (PES). The PES is transformed into an equivalent simple harmonic oscillator. Without employing any…

We apply quantum rate theory to calculate the transition rates as hydrogen or deuterium atoms escape from a vacancy trap in iron into a neighbouring metastable site. We determine transition rates and corresponding activation energies over a…

Atomistic simulations are a powerful tool for studying the dynamics of molecules, proteins, and materials on wide time and length scales. Their reliability and predictiveness, however, depend directly on the accuracy of the underlying…

We propose an approach to quantum theory based on the energetic causal sets, introduced in Cort\^{e}s and Smolin (2013). Fundamental processes are causal sets whose events carry momentum and energy, which are transmitted along causal links…

In this thesis we deal with different aspects of quantum field theory, particularly in non-perturbative but also perturbative regimes, applied to the intellectual construction that is the Standard Model for Particle Physics (SM), but also…

We present a first principles-quality potential energy surface (PES) describing the inter-atomic forces for hydrogen atoms interacting with free-standing graphene. The PES is a high-dimensional neural network potential that has been…

The atmospheric reaction of H$_2$S with Cl has been reinvestigated to check if, as previously suggested, only explicit dynamical computations can lead to an accurate evaluation of the reaction rate because of strong recrossing effects and…

Shockley surface states (SS) have attracted much attention due to their role in various physical phenomena occurring at surfaces. It is also clear from experiments that they can play an important role in electron transport. However,…

The interpretation of quantum mechanics has been discussed since this theme first was brought up by Einstein and Bohr. This article describes a proposal for a new foundation of quantum theory, partly drawing upon ideas from statistical…

Quantum mechanics contains some strange unphysical concepts. Among these are complex numbers, Hilbert spaces with their unitary and self-adjoint operators, states represented by complex vectors, superpositions of states, collapse of wave…