相关论文: On the Quantum Theory of Molecules
During the last decades there has been a relatively extensive attempt to develop the theory of stochastic electrodynamics (SED) with a view to establishing it as the foundation for quantum mechanics. The theory had several important…
We pursue our discussion of Fermi's surface initiated in Dennis, de Gosson and Hiley and show that Bohm's quantum potential can be viewed as an internal energy of a quantum system. This gives further insight into the role it played by the…
The interaction potential energy surface (PES) of He-H2 is of great importance for quantum chemistry, as the simplest test case for interactions between a molecule and a closed-shell atom. It is also required for a detailed understanding of…
The Equivalence Principle (EP), stating that all physical systems are connected by a coordinate transformation to the free one with vanishing energy, univocally leads to the Quantum Stationary HJ Equation (QSHJE). Trajectories depend on the…
For the $S$ states of two-electron atoms, we introduce an exact and unique factorization of the internal eigenfunction in terms of a marginal amplitude, which depends functionally on the electron-nucleus distances $r_1$ and $r_2$, and a…
The major conceptual difficulties of quantum mechanics are analyzed. They are: the notion "wave-particle", the probabilistic interpretation of the Schroedinger wave \psi-function and hence the probability amplitude and its phase, long-range…
The quantum chemistry community has developed analytic forces for approximate electronic excited states to enable walking on excited state potential energy surfaces (PES). One can thereby computationally characterize excited state minima…
Quantum mechanics postulates the existence of states determined by a particle position at a single time. This very concept, in conjunction with superposition, induces much of the quantum-mechanical structure. In particular, it implies the…
A detailed characterization of the interaction between the most abundant molecules in air is important for the understanding of a variety of phenomena in atmospherical science. A completely {\em ab initio} global potential energy surface…
A physical theory is proposed that obeys both the principles of special relativity and of quantum mechanics. As a key feature, the laws are formulated in terms of quantum events rather than of particle states. Temporal and spatial…
Transition intensities for small molecules such as water and CO$_2$ can now be computed with such high accuracy that they are being used to systematically replace measurements in standard databases. These calculations use high accuracy ab…
We construct the equation of state (EOS) of finite nuclei including surface and Coulomb effects in a Thomas-Fermi framework using a finite range, momentum and density dependent two-body interaction. We identify critical temperatures for…
Quantum mechanics has introduced a new theoretical framework for the study of molecules, enabling the prediction of properties and dynamics through the solution of the Schr\"odinger equation applied to these systems. However, solving this…
Unavoided crossings of the energy levels due to a variation of a real parameter are studied. It is found that after the quantum system in question passes through one of its energy-crossing points {\it alias} Kato's exceptional points (EP),…
The combination of the many-body Green's function $GW$ approximation and the Bethe-Salpeter equation (BSE) formalism has shown to be a promising alternative to time-dependent density-functional theory (TD-DFT) for computing vertical…
Reaction probabilities as a function of total angular momentum and the resulting reaction cross-sections for the collision of open shell S($^1$D) atoms with para-hydrogen have been calculated in the kinetic energy range 0.09--10 meV (1--120…
A quantum phase transition that was recently observed in a high-mobility silicon MOSFET is analyzed in terms of a scaling theory. The most striking characteristic of the transition is a divergence of the thermopower, according to an inverse…
It is for the first time that Quantum Simulation for High Energy Physics (HEP) is studied in the U.S. decadal particle-physics community planning, and in fact until recently, this was not considered a mainstream topic in the community. This…
We present the first quantum-centric simulations of noncovalent interactions using a supramolecular approach. We simulate the potential energy surfaces (PES) of the water and methane dimers, featuring hydrophilic and hydrophobic…
Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning approaches can significantly reduce the computational expense of…