相关论文: Vibronic spectra at nonzero temperatures from Herm…
We present a numerically exact approach for evaluating vibrationally resolved electronic spectra at finite temperatures using the coherence thermofield dynamics. In this method, which avoids implementing an algorithm for solving the von…
To compute and analyze vibrationally resolved electronic spectra at zero temperature, we have recently implemented the on-the-fly ab initio extended thawed Gaussian approximation [A. Patoz et al., J. Phys. Chem. Lett. 9, 2367 (2018)], which…
Simulating vibrationally resolved electronic spectra of anharmonic systems, especially those involving double-well potential energy surfaces, often requires expensive quantum dynamics methods. Here, we explore the applicability and…
Accurate description of finite-temperature vibrational dynamics is indispensable in the computation of two-dimensional electronic spectra. Such simulations are often based on the density matrix evolution, statistical averaging of initial…
A thermodynamic analysis of the harmonic oscillator is presented. Motivation for the study is provided by the blackbody radiation spectrum; when blackbody radiation is regarded as a system of noninteracting harmonic oscillator modes, the…
We present a coupled cluster and linear response theory to compute properties of many-electron systems at non-zero temperatures. For this purpose, we make use of the thermofield dynamics, which allows for a compact wavefunction…
Molecular electronic spectra can be represented in the time domain as auto-correlation functions of the initial vibrational wavepacket. We present a derivation of the harmonic vibrational auto-correlation function that is valid for both…
Due to their sub picosecond temporal resolution, coherent Raman spectroscopies have been proposed as a viable extension of Spontaneous Raman (SR) thermometry, to determine dynamics of mode specific vibrational energy content during out of…
Two difficulties associated with the computations of thermal vibrational correlation functions are discussed. The first one is the lack of a well-behaved expression that is valid at both high-temperature and $T \to 0$ K limits.…
Evaluation of symmetry-forbidden or weakly-allowed vibronic spectra requires treating the transition dipole moment beyond the Condon approximation. To include vibronic spectral features not captured in the global harmonic models, we have…
We study charge and energy transfer in two-site molecular electronic junctions in which electron transport is assisted by a vibrational mode. To understand the role of mode harmonicity/anharmonicity on transport behavior, we consider two…
We describe a new approach based on semiclassical molecular dynamics that allows to simulate infrared absorption or emission spectra of molecular systems with inclusion of anharmonic intensities. This is achieved from semiclassical power…
An algebraic model based on Lie-algebraic and discrete symmetry techniques is applied to the analysis of thermodynamic vibrational properties of molecules. The local anharmonic effects are described by a Morse-like potential and the…
We study inelastic vibration-assisted charge transfer effects in two-site molecular junctions, focusing on signatures of vibrational anharmonicity on the electrical characteristics and the thermoelectric response of the junction. We…
We optimize the classical field approximation of the version described in J. Phys. B 40, R1 (2007) for the oscillations of a Bose gas trapped in a harmonic potential at nonzero temperatures, as experimentally investigated by Jin et al.…
In thermally non-equilibrium plasmas, conventional harmonic models can significantly mispredict superelastic electron heating rates. When the vibrational temperature exceeds the gas temperature ($T_{\rm v}>T_{\rm g}$), these models…
To evaluate vibronic spectra beyond the Condon approximation, we extend the on-the-fly ab initio thawed Gaussian approximation by considering the Herzberg-Teller contribution due to the dependence of the electronic transition dipole moment…
Numerically "exact" methods addressing the dynamics of coupled electron--phonon systems have been intensively developed. Nevertheless, the corresponding results for the electron mobility $\mu_\mathrm{dc}$ are scarce, even for the…
We introduce a general approach for the simulation of quantum vibrational states of (symmetric and asymmetric) double-well potentials in molecules and materials for thermodynamic and spectroscopic applications. The method involves solving…
We investigate the analytic structure of thermal spectral function of holographic CFTs, synthesizing recent developments into a set of observations about its asymptotics. Specifically, for a class of scalar primaries with integral…