Effective mass path integral simulations of quasiparticles in condensed phases.

  title={Effective mass path integral simulations of quasiparticles in condensed phases.},
  author={Richard C. Remsing and Jefferson E. Bates},
  journal={The Journal of chemical physics},
  volume={153 12},
The quantum many-body problem in condensed phases is often simplified using a quasiparticle description, such as effective mass theory for electron motion in a periodic solid. These approaches are often the basis for understanding many fundamental condensed phase processes, including the molecular mechanisms underlying solar energy harvesting and photocatalysis. Despite the importance of these effective particles, there is still a need for computational methods that can explore their behavior… 
5 Citations

Figures from this paper

A Comparison of Approximate Analytic and Neural Network Solutions for Effective Mass Schrodinger Equation With Yukawa’s Potential

We model a compositionally graded heterostructure using the effective mass approach with a screened Coulomb potential. Approximate analytical solutions to the model are compared with a Neural Network

Renormalization of excitonic properties by polar phonons.

We employ quasiparticle path integral molecular dynamics to study how the excitonic properties of model semiconductors are altered by electron-phonon coupling. We describe ways within a path integral

Nonlocal Screening Dictates the Radiative Lifetimes of Excitations in Lead Halide Perovskites.

We use path integral molecular dynamics simulations and theory to elucidate the interactions between charge carriers, as mediated by a lead halide perovskite lattice. We find that the charge-lattice

2020 JCP Emerging Investigator Special Collection

Multiscale modeling of plasma–surface interaction—General picture and a case study of Si and SiO2 etching by fluorocarbon-based plasmas

The physics and chemistry of plasma–surface interaction is a broad domain relevant to various applications and several natural processes, including plasma etching for microelectronics fabrication,



Path integrals in the theory of condensed helium

One of Feynman`s early applications of path integrals was to superfluid {sup 4}He. He showed that the thermodynamic properties of Bose systems are exactly equivalent to those of a peculiar type of

Isomorphic classical molecular dynamics model for an excess electron in a supercritical fluid.

Ring polymer molecular dynamics is used to directly simulate the dynamics of an excess electron in a supercritical fluid over a broad range of densities, and trajectories that can reveal diffusive motion of the electron are long in comparison to beta(h).

Accelerating the convergence of path integral dynamics with a generalized Langevin equation.

This work describes how a similar approach can be used to accelerate the convergence of path integral (PI) molecular dynamics to the exact quantum mechanical result in more strongly anharmonic systems exhibiting both zero point energy and tunnelling effects.

Small polarons in real crystals: concepts and problems

Much of small polaron theory is based on highly idealized models, often essentially a continuum description with a single vibrational frequency. These models ignore much of the wealth of experimental

Charge transport in high mobility molecular semiconductors: classical models and new theories.

  • A. Troisi
  • Chemistry
    Chemical Society reviews
  • 2011
This tutorial review outlines the recent experimental and computational evidence that prompted the development of new theories of charge transport in molecular crystals and illustrates how very rarely it is possible to assume a charge hopping mechanism for high mobility organic crystals at any temperature.

High order path integrals made easy.

This work introduces an inexpensive molecular dynamics scheme that overcomes limitations, thus making it possible to exploit the improved convergence of high-order path integrals without having to sacrifice the stability, convenience, and flexibility of conventional second-order techniques.

Accurate description of nuclear quantum effects with high-order perturbed path integrals (HOPPI).

Perturbed HOPI simulations remain both efficient and accurate down to 20 K and provide a convenient method to estimate the convergence of quantum-mechanical observables.

Environmentally-Sensitive Theory of Electronic and Optical Transitions in Atomically-Thin Semiconductors

We present an electrostatic theory of band gap renormalization in atomically-thin semiconductors that captures the strong sensitivity to the surrounding dielectric environment. In particular, our

A comparative study of imaginary time path integral based methods for quantum dynamics.

The recently introduced approximate many-body quantum simulation method, ring polymer molecular dynamics (RPMD), is compared to the centroid molecular dynamics method (CMD), and calculated quantum correlation functions are shown to be in good agreement with one another for a large portion of the time spectrum.