# Effective mass path integral simulations of quasiparticles in condensed phases.

@article{Remsing2020EffectiveMP, 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}, year={2020}, volume={153 12}, pages={ 121104 } }

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

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

- Physics2022 International Conference on Artificial Intelligence in Everything (AIE)
- 2022

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.

- PhysicsThe Journal of chemical physics
- 2022

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.

- PhysicsNano letters
- 2022

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…

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

- PhysicsApplied Physics Reviews
- 2021

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,…

## References

SHOWING 1-10 OF 88 REFERENCES

### Path integrals in the theory of condensed helium

- Physics
- 1995

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.

- PhysicsThe Journal of chemical physics
- 2008

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.

- PhysicsThe Journal of chemical physics
- 2011

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

- Physics
- 1993

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.

- ChemistryChemical 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.

- PhysicsThe Journal of chemical physics
- 2016

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).

- PhysicsJournal of chemical theory and computation
- 2020

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

- Physics
- 2017

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.

- PhysicsThe Journal of chemical physics
- 2006

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.