# Conditional Wave Function Theory: A Unified Treatment of Molecular Structure and Nonadiabatic Dynamics.
> 条件付き波動関数理論による分子構造と非断熱ダイナミクスの統一的記述


## Abstract

A conditional wave function theory is presented as a unified approach for describing both equilibrium molecular structure and nonadiabatic dynamics in correlated electron-ion systems. By decomposing the many-body wave function into lower-dimensional conditional slices, the full interacting wave function of a closed system is reformulated in a tractable manner. A variational ansatz constructed from these conditional slices was validated against the structural and time-dependent response properties of the hydrogen molecule. The framework was further extended to time-dependent conditional wave functions, enabling treatment of nonequilibrium phenomena such as strong-field ionization, laser-induced proton transfer, and nuclear quantum effects near conical intersections. The approach is positioned as a foundation for ab initio molecular simulations across equilibrium and nonequilibrium regimes.

### Mechanism

The many-body wave function is decomposed into lower-dimensional conditional slices, allowing a variational treatment that captures both structural and dynamical properties of correlated electron-ion systems within a single theoretical framework.

## Bibliographic

- **Authors**: Albareda G, Lively K, Sato S, Kelly A, Rubio A
- **Journal**: J Chem Theory Comput
- **Year**: 2021 (2021-12-14)
- **PMID**: [34752108](https://pubmed.ncbi.nlm.nih.gov/34752108/)
- **DOI**: [10.1021/acs.jctc.1c00772](https://doi.org/10.1021/acs.jctc.1c00772)
- **PMC**: [PMC8675140](https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8675140/)
- **Study type**: other
- **Delivery route**: not specified
- **Effect reported**: not assessed

## Delivery context

The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).

## Safety notes

The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).

See also:
- [Inhalation concentration and LFL / UFL](https://h2-papers.org/en/safety-notes/inhalation-concentration)
- [Consumer Affairs Agency accident cases](https://h2-papers.org/en/safety-notes/accident-cases)

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> **Cite as**: H2 Papers — PMID 34752108. https://h2-papers.org/en/papers/34752108
> **Source**: PubMed PMID [34752108](https://pubmed.ncbi.nlm.nih.gov/34752108/)