Category: Publications

March 28, 2017

Probing Curiously Long-Lived Coherent States in Bimetallic Pt (II) Clusters

Coherence between electronic states occurs when at least two time-evolving eigenstates form a superposition state by linear combination and the frequencies of the two states feature a constant phase difference. The simplest representation is the coherence between two eigenstates although in principle an infinite number of states may be in coherent superposition. However, an event […]

December 7, 2016

Can Quantized Vibrational Effects be Obtained from Ehrenfest Mixed Quantum-Classical Dynamics?

An interesting question is whether or not mean-field or “Ehrenfest” mixed quantum-classical dynamics can capture the quantized vibrational features in photoabsorption spectra that result from infrared and Raman-active vibrational transitions. We show that vibrational and electronic absorption spectra can be obtained together within a single Ehrenfest simulation. The electronic transitions show new sidebands that are […]

November 1, 2016

Ab Initio Transient Vibrational Spectral Analysis

Pump probe spectroscopy techniques have enabled the direct observation of a variety of transient molecular species in both ground and excited electronic states. Time-resolved vibrational spectroscopy is becoming an indispensable tool for investigating photoinduced nuclear dynamics of chemical systems of all kinds. We developed a transient vibrational analysis protocol combining ab initio direct molecular dynamics […]

October 6, 2016

Relativistic Two-Component Particle–Particle TDA

In essence, this work discusses a simple scheme to compute the fine–structure splittings (FSS) of molecules using the pp-TDA. From the converged wave function of the (+2) cation of molecular systems, the neutral excitation energies may be recovered via the pp-TDA. If the cation was converged using a relativistic Hamiltonian, orbitals with total angular momentum […]

September 26, 2016

Shine On You Crazy Diamond

The group has used its experience in modeling doped nanoclusters to tackle the challenge of predicting the optical properties of nitrogen-vacancy (NV) color centers in quantum-confined nanodiamonds. As NV-containing diamonds approache the nanosize (d≈5 nm), they show promise for many technological applications, such as quantum computing, ultra-sensitive magnetometry, and bio-labeling. Doping may introduce new sub-band […]