Molecular dynamics with time dependent quantum Monte Carlo
- URL: http://arxiv.org/abs/2501.16132v1
- Date: Mon, 27 Jan 2025 15:21:55 GMT
- Title: Molecular dynamics with time dependent quantum Monte Carlo
- Authors: Ivan P. Christov,
- Abstract summary: We propose an ab initio method to solve quantum many-body problems of molecular dynamics.
Both electrons and nuclei can be treated quantum mechanically where the guiding waves obey a set of coupled Schrodinger equations.
The method takes into account local and non-local quantum correlation effects in a self consistent manner.
- Score: 0.0
- License:
- Abstract: In this paper we propose an ab initio method to solve quantum many-body problems of molecular dynamics where both the electronic and the nuclear degrees are represented by ensembles of trajectories and guiding waves in physical space. Both electrons and nuclei can be treated quantum mechanically where the guiding waves obey a set of coupled Schrodinger equations (quantum-quantum description) or, alternatively, coupled Schroedinger-Newtonian equations are solved for the quantum-classical approximation. The method takes into account local and non-local quantum correlation effects in a self consistent manner. The general formalism is applied to one- and two-dimensional hydrogen molecule subjected to a strong ultashort optical pulse. Comparison is made with the results from the 'exact' Ehrenfest molecular dynamics for the molecular ionization and for the evolution of the inter-nuclear distance as the molecule dissociates.
Related papers
- Polynomial-time-scaling quantum dynamics with time-dependent quantum Monte Carlo [0.0]
We study the dynamics of many-body quantum systems using time dependent quantum Monte Carlo method.
We use effective potentials to accounts for the local and nonlocal quantum correlations in time-varying fields.
arXiv Detail & Related papers (2025-01-27T15:26:40Z) - Simulating and comparing the quantum and classical mechanically motion of two hydrogen atoms [0.0]
A modified version of Tavis-Cummings-Hubbard model with two two-level artificial atoms in optical cavities is described.
The motion of these two atoms (nuclei) both quantum and classical mechanically is compared.
arXiv Detail & Related papers (2024-05-30T17:43:57Z) - A Quantum-Classical Model of Brain Dynamics [62.997667081978825]
Mixed Weyl symbol is used to describe brain processes at the microscopic level.
Electromagnetic fields and phonon modes involved in the processes are treated either classically or semi-classically.
Zero-point quantum effects can be incorporated into numerical simulations by controlling the temperature of each field mode.
arXiv Detail & Related papers (2023-01-17T15:16:21Z) - The Bethe-Salpeter QED wave equation for bound-state computations of
atoms and molecules [0.0]
Quantum electrodynamics has been established by the mid-twentieth century, primarily as a scattering theory.
bound states can be efficiently computed using robust and general methodologies.
A computational framework, with initial applications and future challenges in relation with precision spectroscopy, is also highlighted.
arXiv Detail & Related papers (2022-11-04T11:47:29Z) - Using a modified version of the Tavis-Cummings-Hubbard model to simulate
the formation of neutral hydrogen molecule [0.0]
finite-dimensional chemistry model with two two-level artificial atoms on quantum dots positioned in optical cavities is described.
The association of atoms in the molecule is simulated through a quantum master equation.
Investigated are the effects of temperature variation of various photonic modes on quantum evolution and neutral hydrogen molecule formation.
arXiv Detail & Related papers (2022-09-20T10:38:27Z) - Stochastic Variational Approach to Small Atoms and Molecules Coupled to
Quantum Field Modes [55.41644538483948]
We present a variational calculation (SVM) of energies and wave functions of few particle systems coupled to quantum fields in cavity QED.
Examples for a two-dimensional trion and confined electrons as well as for the He atom and the Hydrogen molecule are presented.
arXiv Detail & Related papers (2021-08-25T13:40:42Z) - Molecular Interactions Induced by a Static Electric Field in Quantum
Mechanics and Quantum Electrodynamics [68.98428372162448]
We study the interaction between two neutral atoms or molecules subject to a uniform static electric field.
Our focus is to understand the interplay between leading contributions to field-induced electrostatics/polarization and dispersion interactions.
arXiv Detail & Related papers (2021-03-30T14:45:30Z) - Mapping quantum chemical dynamics problems onto spin-lattice simulators [0.5249805590164901]
We provide a framework which allows for the solution of quantum chemical nuclear dynamics by mapping these to quantum spin-lattice simulators.
Our approach represents a paradigm shift in the methods used to study quantum nuclear dynamics.
arXiv Detail & Related papers (2021-03-12T17:32:52Z) - Evolution of a Non-Hermitian Quantum Single-Molecule Junction at
Constant Temperature [62.997667081978825]
We present a theory for describing non-Hermitian quantum systems embedded in constant-temperature environments.
We find that the combined action of probability losses and thermal fluctuations assists quantum transport through the molecular junction.
arXiv Detail & Related papers (2021-01-21T14:33:34Z) - Quantum interactions with pulses of radiation [77.34726150561087]
This article presents a general master equation formalism for the interaction between travelling pulses of quantum radiation and localized quantum systems.
We develop a complete input-output theory to describe the driving of quantum systems by arbitrary incident pulses of radiation and the quantum state of the field emitted into any desired outgoing temporal mode.
arXiv Detail & Related papers (2020-03-10T08:35:18Z) - Quantum decoherence by Coulomb interaction [58.720142291102135]
We present an experimental study of the Coulomb-induced decoherence of free electrons in a superposition state in a biprism electron interferometer close to a semiconducting and metallic surface.
The results will enable the determination and minimization of specific decoherence channels in the design of novel quantum instruments.
arXiv Detail & Related papers (2020-01-17T04:11:44Z)
This list is automatically generated from the titles and abstracts of the papers in this site.
This site does not guarantee the quality of this site (including all information) and is not responsible for any consequences.