Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Non-Adiabatic Quantum Molecular Dynamics with Detailed Balance   We present an approach for carrying out non-adiabatic molecular dynamics
simulations of systems in which non-adiabatic transitions arise from the
coupling between the classical atomic motions and a quasi-continuum of
electronic quantum states. Such conditions occur in many research areas,
including chemistry at metal surfaces, radiation damage of materials, and warm
dense matter physics. The classical atomic motions are governed by stochastic
Langevin-like equations, while the quantum electron dynamics is described by a
master equation for the populations of the electronic states. These working
equations are obtained from a first-principle derivation. Remarkably, unlike
the widely used Ehrenfest and surface-hopping methods, the approach naturally
satisfies the principle of detailed balance at equilibrium and, therefore, can
describe the evolution to thermal equilibrium from an arbitrary initial state.
In addition, unlike other schemes, there is no need to explicitly propagate
wave functions in time.

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The categories of this paper are: chem-ph
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The categories of this paper are: ao-sci
1
The categories of this paper are: cs
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The categories of this paper are: comp-gas
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The categories of this paper are: eess
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The categories of this paper are: nucl-ex
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The categories of this paper are: dg-ga
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The categories of this paper are: q-bio
2
The categories of this paper are: math
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The categories of this paper are: plasm-ph
6
The categories of this paper are: astro-ph
23
The categories of this paper are: solv-int
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The categories of this paper are: cmp-lg
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The categories of this paper are: q-fin
12
The categories of this paper are: nucl-th
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The categories of this paper are: supr-con