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The finite-basis, pair formulation of the Spectral Theory of chemical bonding is briefly surveyed. Solutions of the Born-Oppenheimer polyatomic Hamiltonian totally antisymmetric in electron exchange are obtained from diagonalization of an…
Coarse-grained (CG) models provide an effective route to reducing the complexity of molecular simulations (MD), but conventional approaches depend heavily on long all-atom MD trajectories to adequately sample configurational space. This…
A manifestly gauge-invariant hamiltonian formulation of classical electrodynamics has been shown to be relativistic invariant by the construction of the adequate generators of the Poincare Lie algebra [Physica, 76, No. 3, 421-444 (1974)].…
We report a comprehensive study of the energy response to low-energy recoils in dual-phase xenon-based dark matter experiments. A recombination model is developed to explain the recombination probability as a function of recoil energy at…
Recently, an exact Green's function of the diffusion equation for a pair of spherical interacting particles in two dimensions subject to a backreaction boundary condition was derived. Here, we use the obtained Green's function to calculate…
Gross-Oliveira-Kohn density-functional theory (GOK-DFT) for ensembles is the DFT analog of state-averaged wavefunction-based (SA-WF) methods. In GOK-DFT, the state-averaged (so-called ensemble) exchange-correlation (xc) energy is described…
This article fills a gap in the mathematical analysis of Adaptive Biasing algorithms, which are extensively used in molecular dynamics computations. Given a reaction coordinate, ideally, the bias in the overdamped Langevin dynamics would be…
Non-Markovian effects in the evolution of open quantum systems have recently attracted widespread interest, particularly in the context of assessing the efficiency of energy and charge transfer in nanoscale biomolecular networks and quantum…
In this paper, we investigate the feature encoding process in a prototypical energy-based generative model, the Restricted Boltzmann Machine (RBM). We start with an analytical investigation using simplified architectures and data…
In the framework of Brans-Dicke (BD) theory, the first part of the present study determines the time dependence of BD parameter, energy density and equation of state (EoS) parameter of the cosmic fluid in a universe expanding with…
A Sturmian theory of three-body recombination is presented which provides a unified treatment of bound states, quasi-bound states, and continuum states. The Sturmian representation provides a numerical quadrature of the two-body continuum…
The dependences on z of fractional number densities of H+ and He+ ions are calculated with a proper allowance for two-photon decays of upper levels of hydrogen and parahelium and radiative transfer in intercombination line 2 3P_1 --> 1 1S_0…
Time-dependent covariant density functional theory with the successful density functional PCPK1 is developed in a three-dimensional coordinate space without any symmetry restrictions, and benchmark calculations for the 16O + 16O reaction…
In this paper we study theoretically the process of electron capture between one-optical-electron atoms (e.g. hydrogenlike or alkali atoms) and ions at low-to-medium impact velocities ($v/v_e \approx 1$) working on a modification of an…
In this paper we develop a gapless theory of BEC which can be applied to both trapped and homogeneous gases at zero and finite temperature. The many-body Hamiltonian for the system is written in a form which is approximately quadratic with…
Time-dependent quantum mechanics provides an intuitive picture of particle propagation in external fields. Semiclassical methods link the classical trajectories of particles with their quantum mechanical propagation. Many analytical results…
We use Genetic Algorithms to extract information from several cosmological probes, such as the type Ia supernovae (SnIa), the Baryon Acoustic Oscillations (BAO) and the growth rate of matter perturbations. This is done by implementing a…
In this paper, we consider energy decay estimates for the following nonlinear evolution problem $$\begin{split} [P(u_t(t))]_t + A u(t) + B(t , x , u_t(t)) =0,\quad t\in J=(0,\infty), \end{split}$$ under suitable assumptions on the…
Time evolution of a perturbed thermal state is studied in a quantum-mechanical system with O(N) symmetry. In the limit of large N, time dependence of O(N)-singlet expectation values can be described by classical equations of motion in a…
This paper presents a novel Riemannian conjugate gradient method for the Kohn-Sham energy minimization problem in density functional theory (DFT), with a focus on non-metallic crystal systems. We introduce an energy-adaptive metric that…