Related papers: Conditional wavefunction theory: a unified treatme…
Wavefunction structure is analyzed for dense interacting many-boson systems using Hamiltonian $H$, which is a sum of one-body $h(1)$ and an embedded GOE of $k$-body interaction $V(k)$ with strength $\lambda$. In the first analysis, a…
We derive an accurate molecular orbital based expression for the coherent time evolution of a two-electron wave function in a quantum dot molecule where the electrons interact with each other, with external time dependent electromagnetic…
We analyze the quantum dynamics of a non-relativistic particle moving in a bounded domain of physical space, when the boundary conditions are rapidly changed. In general, this yields new boundary conditions, via a dynamical composition law…
Delivering the full benefits of first principles calculations to battery materials demands the development of accurate and computationally-efficient electronic structure methods that incorporate the effects of the electrolyte environment…
Gutzwiller wavefunction is a physically well motivated trial wavefunction for describing correlated electron systems. In this work, a new approximation is introduced to facilitate evaluation of the expectation value of any operator within…
Statistical mechanics can provide a versatile theoretical framework for investigating the collective dynamics of weakly nonlinear waves-settings that can be utterly complex to describe otherwise. In optics, composite systems arise due to…
The dynamics of time-dependent coupled oscillator model for the charged particle motion subjected to a time-dependent external magnetic field is investigated. We used canonical transformation approach for the classical treatment of the…
We present a Ginzburg-Landau theory of inhomogeneous polyelectrolytes with a polar solvent. First, we take into account the molecular (solvation) interaction among the ions, the charged monomers, the uncharged monomers, and the solvent…
An adiabatic-connection fluctuation-dissipation theorem approach based on a range separation of electron-electron interactions is proposed. It involves a rigorous combination of short-range density functional and long-range random phase…
We investigate the quantum mechanics of a single particle constrained to move along an arbitrary smooth reference curve by a confinement that is allowed to vary along the waveguide. The Schr\"odinger equation is evaluated in the adapted…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
We present a simple, robust and efficient method for varying the parameters in a many-body wave function to optimize the expectation value of the energy. The effectiveness of the method is demonstrated by optimizing the parameters in…
Spiral waves are striking self-organized coherent structures that organize spatio-temporal dynamics in dissipative, spatially extended systems. In this paper, we provide a conceptual approach to various properties of spiral waves. Rather…
Nonadiabatic quantum interferences emerge whenever nuclear wavefunctions in different electronic states meet and interact in a nonadiabatic region. In this work, we analyze how nonadiabatic quantum interferences translate in the context of…
The variational procedure to construct compact and accurate wave functions for three-electron atoms and ions is developed. The procedure is based on the use of six-dimensional gaussoids written in the relative four-body coordinates $r_{12},…
Direct approaches to the quantum many-body problem suffer from the so-called "curse of dimensionality": the number of parameters needed to fully specify the exact wavefunction grows exponentially with increasing system size. This motivates…
The nonequilibrium thermodynamics of interacting quantum many-body systems is investigated within the framework of thermal time-dependent density functional theory using a generalized linear-response formulation for the full quantum work…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
In this study we derive a single-particle equation of motion, from first-principles, starting out with a microscopic description of a tracer particle in a one-dimensional many-particle system with a general two-body interaction potential.…