Related papers: Computational error estimates for Born-Oppenheimer…
We explore the measurement problem in the entropic dynamics approach to quantum theory. The dual modes of quantum evolution---either continuous unitary evolution or abrupt wave function collapse during measurement---are unified by virtue of…
Solving challenging problems in quantum chemistry is one of the most promising applications of quantum computers. Within the quantum algorithms proposed for problems in excited state quantum chemistry, subspace-based quantum algorithms,…
Photoactive iridium complexes are of broad interest due to their applications ranging from lighting to photocatalysis. However, the excited state property prediction of these complexes challenges ab initio methods such as time-dependent…
We propose and study a toy model for the quantum measurements that yield the Born's rule of quantum probability. In this model, the electrons interact with local photon modes and the photon modes are dissipatively coupled with local photon…
A non-linear conjugate gradient optimization scheme is used to obtain excitation energies within the Random Phase Approximation (RPA). The solutions to the RPA eigenvalue equation are located through a variational characterization using a…
Considerable insights can be obtained regarding the nature of highly excited states by computing the eigenbasis expectation values of the resonance operators associated with an effective spectroscopic Hamiltonian. The expectation values are…
Vibrational motions in electronically excited states can be observed by either time and frequency resolved infrared absorption or by off resonant stimulated Raman techniques. Multipoint correlation function expressions are derived for both…
Highly excited vibrational states of an isolated molecule encode the vibrational energy flow pathways in the molecule. Recent studies have had spectacular success in understanding the nature of the excited states mainly due to the extensive…
Parameter estimation in diffusion processes from discrete observations up to a first-hitting time is clearly of practical relevance, but does not seem to have been studied so far. In neuroscience, many models for the membrane potential…
We study the Aharonov-Bohm effect under the conditions of the Tonomura et al. experiments, that gave a strong evidence of the physical existence of the Aharonov-Bohm effect, and we give the first rigorous proof that the classical Ansatz of…
This paper presents a novel Luenberger-style observer for robot manipulators with position measurements. Under the assumption that the state evolutions that are to be observed have bounded velocities, it is shown that the origin of the…
The object of the present study is the integrated density of states of a quantum particle in multi-dimensional Euclidean space which is characterized by a Schr\"odinger operator with a constant magnetic field and a random potential which…
The particle-particle random phase approximation (ppRPA) within the hole-hole channel was recently proposed as an efficient tool for computing excitation energies of point defects in solids [J. Phys. Chem. Lett. 2024, 15, 2757-2764]. In…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
This work provides a comprehensive numerical characterization of the excited spherically symmetric stationary states of the Schr\"odinger-Poisson problem. Through numerical computation of highly excited eigenstates, novel heuristic laws are…
The scalar and tensor components of the electric quadrupole (E2) polarizabilities of the first two excited states of all the alkali-metal atoms are determined. To validate the calculations, we have evaluated the ground state E2…
For rovibronic states corresponding to the $B$ and $B'\ ^1\Sigma_\text{u}^+$ electronic states of the hydrogen molecule, the pre-Born--Oppenheimer (four-particle) non-relativistic energy is converged to a 1-3 parts-per-billion relative…
Precise modelling of a signal in processes with multiple observables, exhibiting a complex dependency on the underlying parameters, is often a difficult and challenging task. Predicting the results of experimental measurements in…
Rydberg atoms and beams of ultracold polar molecules have become highly useful experimental tools in recent years. There is therefore a need for accessible calculations of interaction potentials between such particles and nearby surfaces…
In this work, we report a new method to simulate active Brownian particles (ABPs) in molecular dynamics (MD) simulations. Immersed in a fluid, each ABP consists of a head particle and a spherical phantom region of fluid where the flagellum…