相关论文: On the Quantum Theory of Molecules
Thermodynamics plays an important role both in the foundations of physics and in technological applications. An operational perspective adopted in recent years is to formulate it as a quantum resource theory. At the core of this theory is…
We have considered a model of a small finite system with internal particles and surface degrees of freedom. All the main statistical distributions were explicitly obtained, on a pre thermodynamic limit basis. The concept of temperature or…
Major efforts in recent years have been directed towards understanding molecular transport in polymeric membranes, in particular reverse osmosis and nanofiltration membranes. Transition-state theory is an increasingly common approach to…
The physics of the 20th Century is governed by two pillars, Einstein's relativity principle and the quantum principle. At the beginning of the 21st Century, it becomes clear that there exist the smallest units of matter, such as electrons,…
A recent modeling study of brightness ratios for CO rotational transitions in gas typical of the diffuse ISM by Liszt found the role of H collisions to be more important than previously assumed. This conclusion was based on quantum…
The theory of quantum fields propagating on an isotropic cosmological quantum spacetime is reexamined by generalizing the scalar test field to an electromagnetic (EM) vector field. For any given polarization of the EM field on the classical…
An overview of computational methods to describe high-dimensional potential energy surfaces suitable for atomistic simulations is given. Particular emphasis is put on accuracy, computability, transferability and extensibility of the methods…
A new microcanonical equilibrium state is introduced for quantum systems with finite-dimensional state spaces. Equilibrium is characterised by a uniform distribution on a level surface of the expectation value of the Hamiltonian. The…
We apply the energy surface method to study a system of Na three-level atoms interacting with a one-mode radiation field in the \Xi, \Lambda and V configurations. We obtain an estimation of the ground-state energy, the expectation value of…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
The quasiparticle (QP) energies, which are minus of the energies required by removing or produced by adding one electron from/to the system, corresponding to the photoemission or inverse photoemission (PE/IPE) spectra, are determined…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
The Free-Energy Principle (FEP) [1-3] has been adopted in a variety of ambitious proposals that aim to characterize all adaptive, sentient, and cognitive systems within a unifying framework. Judging by the amount of attention it has…
Conversion of chemical energy into mechanical work is the fundamental mechanism of several natural phenomena at the nanoscale, like molecular machines and Brownian motors. Quantum mechanical effects are relevant for optimising these…
The variational theory of equilibrium boson system state to have been previously developed by the author under the density matrix formalism is applicable for researching equilibrium states and thermodynamic properties of the quantum Bose…
We present a 3D isotropic ab initio three-body (para-H$_2$)$_3$ interaction potential energy surface (PES). The electronic structure calculations are carried out at the correlated coupled-cluster theory level, with single, double, and…
Quantum computing offers the promise of revolutionizing quantum chemistry by enabling the solution of chemical problems for substantially less computational cost. While most demonstrations of quantum computation to date have focused on…
Logical proofs and definitions are developed to establish (i) the energy-level spacings, \xi for each chemical element (from the periodic table of chemical elements) can be converted to the ionization energies, (ii) both \xi and the…
We present a new empirical pseudopotential (EPM) calculation approach to simulate the million atom nanostructured semiconductor devices under potential bias using the periodic boundary conditions. To treat the non-equilibrium condition,…
It is customary to conceive the interactions of all the constituents of a molecular system, i.e. electrons and nuclei, as Coulombic. However, in a more detailed analysis one may always find small but non-negligible non-Coulombic…