Related papers: Anharmonic Vibrational Eigenfunctions and Infrared…
Nonlinear spectroscopy provides a unique perspective to understand time-resolved molecular dynamics under vibrational strong coupling (VSC). Herein, equilibrium-nonequilibrium cavity molecular dynamics simulations are performed to compute…
We present a novel formulation of the vibrational density matrix renormalization group (vDMRG) algorithm tailored to strongly anharmonic molecules described by general high-dimensional model representations of potential energy surfaces. For…
We describe how the fast quasi-centroid molecular dynamics (f-QCMD) method can be applied to condensed phase systems by approximating the quasi-centroid potential of mean force as a sum of inter- and intra-molecular corrections to the…
We argue that the textbook method for solving eigenvalue equations is simpler, more elegant and efficient than the Asymptotic Iteration Method (AIM) applied in J. Phys. A {\bf 44} 155205. We show that the Kratzer potential is not a…
Mixed-quantum classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into reactive processes. Here, we introduce simple two-dimensional…
To describe multiple interacting fragmentation continua, we develop a method in which the vibrational channel functions obey outgoing wave Siegert boundary conditions. This paper demonstrates the utility of the Siegert approach, which uses…
We study disorder-induced spectral correlations and their effect on the magnetic susceptibility of mesoscopic quantum systems in the non-diffusive regime. By combining a diagrammatic perturbative approach with semiclassical techniques we…
Molecular spectroscopy in the mid-infrared portion of the electromagnetic spectrum (3--25 um) has been a cornerstone interdisciplinary analytical technique widely adapted across the biological, chemical, and physical sciences. Applications…
We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for…
We show that individual vibrational modes in single-molecule junctions with asymmetric molecule-lead coupling can be selectively excited by applying an external bias voltage. Thereby, a non-statistical distribution of vibrational energy can…
Quantum simulations with ultracold atoms typically create atomic wavefunctions with structures at optical length scales, where direct imaging suffers from the diffraction limit. In analogy to advances in optical microscopy for biological…
The quasi-neutral hybrid model with kinetic ions and fluid electrons is a promising approach for bridging the inherent multi-scale nature of many problems in space and laboratory plasmas. Here, a novel, implicit, particle-in-cell based…
We demonstrate an efficient and accurate, general-purpose first-principles blueprint for calculating anharmonic vibrational free energy and predicting structural phase transition temperatures of solids. Thermodynamic integration is…
Excited-state vibrational dynamics in molecules can be studied by an electronically off-resonant Raman process induced by a probe pulse with variable delay with respect to an actinic pulse. We establish the connection between several…
Atomic-scale variations in semiconductor heterostructures, arising from strain, interfaces, and compositional modulation, strongly influence electronic band dispersion but remain difficult to probe and compare using first-principles methods…
The Raman intensity can be well described by the famous Albrecht equation that consists of A and B terms. It is well known that the contribution from Albrecht's A term can be neglected without loss of accuracy for far off-resonant Raman…
A finite element-based modal formulation of diffraction of a plane wave by an absorbing photonic crystal slab of arbitrary geometry is developed for photovoltaic applications. The semi-analytic approach allows efficient and accurate…
This tutorial presents the most important aspects of the molecular self-probing paradigm, which views the process of high harmonic generation as "a molecule being probed by one of its own electrons". Since the properties of the electron…
This paper introduces an unsupervised framework for detecting audio patterns in musical samples (loops) through anomaly detection techniques, addressing challenges in music information retrieval (MIR). Existing methods are often constrained…
The vibrational behavior of molecules serves as a crucial fingerprint of their structure, chemical state, and surrounding environment. Neutron vibrational spectroscopy provides comprehensive measurements of vibrational modes without…