相关论文: Analytic calculation of nonadiabatic transition pr…
We propose a new Monte Carlo method for efficiently sampling trajectories with fixed initial and final conditions in a system with discrete degrees of freedom. The method can be applied to any stochastic process with local interactions,…
Electron transfer is an important and fundamental process in chemistry, biology and physics, and has received significant attention in recent years. Perhaps one of the most intriguing questions concerns with the realization of the…
We implement a rare-event sampling scheme for quantifying the rate of thermally-activated nonadiabatic transitions in the condensed phase. Our QM/MM methodology uses the recently developed INAQS package to interface between an elementary…
Nonadiabatic molecular dynamics is an effective method for modeling nonradiative decay in electronically excited molecules. Its accuracy depends strongly on the quality of the potential energy surfaces, and its affordability for long…
We report an implementation for employing the algebraic diagrammatic construction to second order [ADC(2)] ab initio electronic structure level of theory in nonadiabatic dynamics simulations in the framework of the SHARC (surface hopping…
We use the effective Hamiltonian that we recently fitted against the first 306 experimentally observed vibronic transitions of NO2 [J. Chem. Phys. 119, 5923 (2003)] to investigate the time domain nonadiabatic dynamics of this molecule on…
We introduce a new path integral Monte Carlo method for investigating nonadiabatic systems in thermal equilibrium and demonstrate an approach to reducing stochastic error. We derive a general path integral expression for the partition…
The problem of model discriminability and parameter identifiability for dephasing two-level systems subject to Hamiltonian control is studied. Analytic solutions of the Bloch equations are used to derive explicit expressions for observables…
A systematic perturbation scheme is developed for approximate solutions to the time-dependent Schroedinger equation with a space-adiabatic Hamiltonian. For a particular isolated energy band, the basic approach is to separate kinematics from…
Nonadiabatic behavior of metastable systems modeled by anharmonic Hamiltonians is reproduced by the Fokker-Planck and imaginary time Schrodinger equation scheme with subsequent symplectic integration. Example solutions capture ergodicity…
A new approach to the analytic theory of difference equations with rational and elliptic coefficients is proposed. It is based on the construction of canonical meromorphic solutions which are analytical along "thick paths". The concept of…
A first principles quantum formalism to describe the non-adiabatic dynamics of electrons and nuclei based on a second quantization representation (SQR) of the electronic motion combined with the usual representation of the nuclear…
The differential equation method is applied to evaluate analytically two-loop vertex Feynman diagrams. Three on-shell infrared divergent planar two-loop diagrams with zero thresholds contributing to the processes Z --> bb bar (for zero b…
Diabatization of the molecular Hamiltonian is a standard approach to removing the singularities of nonadiabatic couplings at conical intersections of adiabatic potential energy surfaces. In general, it is impossible to eliminate the…
One-dimensional run-and-tumble processes may converge towards some localized non-equilibrium steady state when the two velocities and/or the two switching rates are space-dependent. A long dynamical trajectory can be then analyzed via the…
We outline a method based on successive canonical transformations which yields a product expansion for the evolution operator of a general (possibly non-Hermitian) Hamiltonian. For a class of such Hamiltonians this expansion involves a…
Real-time simulations of laser-driven electron dynamics contain information about molecular optical properties through all orders in response theory. These properties can be extracted by assuming convergence of the power series expansion of…
We show how to perform universal Hamiltonian and adiabatic computing using a time-independent Hamiltonian on a 2D grid describing a system of hopping particles which string together and interact to perform the computation. In this…
The presence of nonanalyticity in observables is a manifestation of phase transitions. Through the study of two paradigmatic topological models in one and two dimensions, in this work we show that the circuit complexity based on our…
A single-loop scenario is proposed to realize nonadiabatic geometric quantum computation. Conventionally, a so-called multi-loop approach is used to remove the dynamical phase accumulated in the operation process for geometric quantum…