Related papers: Absolutely complex balanced kinetic systems
Coupled cluster (CC) methods are among the most accurate methods in quantum chemistry. However, the standard CC linear response formulation is not gauge invariant resulting in errors when modelling properties like optical rotation and…
Chemical reaction network theory is a powerful framework to describe and analyze chemical systems. While much about the concentration profile in an equilibrium state can be determined in terms of the graph structure, the overall reaction's…
Many-body systems relaxing to equilibrium can exhibit complex dynamics even if their steady state is trivial. At low temperatures or high densities their evolution is often dominated by steric hindrances affecting particle motion [1,2,3].…
Under suitable assumptions, the dynamic behaviour of a chemical reaction network is governed by an autonomous set of polynomial ordinary differential equations over continuous variables representing the concentrations of the reactant…
We propose a method for deriving Lindblad-like master equations when the environment/reservoir is consigned to a classical description. As a proof of concept, we apply the method to continuous wave (CW) magnetic resonance. We make use of a…
We describe a large class of chemical reaction networks, those endowed with a subtle structural property called concordance. We show that the class of concordant networks coincides precisely with the class of networks which, when taken with…
The fundamental decomposition of a chemical reaction network (also called its "$\mathscr{F}$-decomposition") is the set of subnetworks generated by the partition of its set of reactions into the "fundamental classes" introduced by Ji and…
The theory of correlated electron systems is formulated in a form which allows to use as a reference point an ab initio band structure theory (AIBST). The theory is constructed in two steps. As a first step the total Hamiltonian is…
We extend ring-polymer molecular dynamics (RPMD) to allow for the direct simulation of general, electronically non-adiabatic chemical processes. The kinetically constrained (KC) RPMD method uses the imaginary-time path-integral…
Using the left merge and communication merge from ACP, we present an equational base (i.e., a ground-complete and $\omega$-complete set of valid equations) for the fragment of CCS without recursion, restriction and relabelling. Our…
Detailed balance of a chemical reaction network can be defined in several different ways. Here we investigate the relationship among four types of detailed balance conditions: deterministic, stochastic, local, and zero-order local detailed…
We consider a coupled bulk--surface Allen--Cahn system affixed with a Robin-type boundary condition between the bulk and surface variables. This system can also be viewed as a relaxation to a bulk--surface Allen--Cahn system with…
In order to understand quantum decoherence of a quantum system due to its interaction with a large system behaving classically, we introduce the concept of adiabatic quantum entanglement based on the Born-Oppenhemeir approximation. In the…
The Bunch-Kaufman algorithm and Aasen's algorithm are two of the most widely used methods for solving symmetric indefinite linear systems, yet they both are known to suffer from occasional numerical instability due to potentially…
Existence of global mild solutions to the infinite dimensional Redner--ben-Avraham--Kahng cluster system is shown without growth or structure condition on the kinetic coefficients, thereby extending previous results in the literature. The…
A complex system is a system composed of many interacting parts, often called agents, which displays collective behavior that does not follow trivially from the behaviors of the individual parts. Examples include condensed matter systems,…
When the number of strongly correlated electrons becomes larger, the single-reference coupled-cluster (CC) CCSD, CCSDT, etc. hierarchy displays an erratic behavior, while traditional multi-reference approaches may no longer be applicable…
This work presents a first time accurate calculation of the magnetic dipole hyperfine structure constants for the ground state and some low-lying excited states of Pb$^+$. By comparing different levels of approximation with experimental…
We employ correlation-consistent effective core potentials (ccECPs) to perform exact or nearly exact correlation and total energy calculations for the fifth-row elements (Rb-Xe). Total energies are calculated using various correlated…
Gaining insights from realistic dynamical models of biochemical systems can be challenging given their large number of state variables. Model reduction techniques can mitigate this by decreasing complexity by mapping the model onto a…