Related papers: Visualization-Based Approach to Condensed-Phase Li…
The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…
We report an implementation of a program for visualizing complex-valued molecular orbitals. The orbital phase information is encoded on each of the vertices of triangle meshes using the standard color wheel. Using this program, we…
Many optical measurement techniques, such as light scattering from wavelength-scale particles or detecting motion from a surface with an optical lever, encode information in a complex radiation pattern. Extracting all available information…
The possibility of using time-resolved vibronic spectroscopy for spectral analysis of mixtures of chemical compounds with similar optical properties, when traditional methods are inefficient, is demonstrated by using the method of computer…
Significance: The depolarization of circularly polarized light caused by scattering in turbid media reveals structural information about the dispersed particles, such as their size, density, and distribution, which is useful for…
The entanglement spectroscopy, initially introduced by Li and Haldane in the context of the fractional quantum Hall effects, has stimulated an extensive range of studies. The entanglement spectrum is the spectrum of the reduced density…
The quantum many-body problem in condensed phases is often simplified using a quasiparticle description, such as effective mass theory for electron motion in a periodic solid. These approaches are often the basis for understanding many…
While dark transitions made bright by molecular motions determine the optoelectronic properties of many materials, simulating such non-Condon effects in condensed-phase spectroscopy remains a fundamental challenge. We derive a Gaussian…
The chain mapping of structured environments is a most powerful tool for the simulation of open quantum system dynamics. Once the environmental bosonic or fermionic degrees of freedom are unitarily rearranged into a one dimensional…
The entanglement spectrum provides crucial information about correlated quantum systems. We show that the study of the block-like nature of the reduced density matrix in number sectors and the partition dependence of the spectrum in finite…
Conical intersections are ubiquitous in chemistry and physics, often governing processes such as light harvesting, vision, photocatalysis, and chemical reactivity. They act as funnels between electronic states of molecules, allowing rapid…
A quantum-mechanical Gaussian wave-packet approach to the theoretical description of nuclear motions in a condensed-phase environment is developed. General expressions for the time-dependent reduced density matrix are given for a harmonic…
This study focuses on comparing the individual polymer chain dynamics in an entangled polymeric liquid under different shear and extension rates. Polymer chains under various shear rates and extension rates were simulated using a…
Simulations are vital for understanding and predicting the evolution of complex molecular systems. However, despite advances in algorithms and special purpose hardware, accessing the timescales necessary to capture the structural evolution…
This paper presents a simple approach to combine the high-resolution narrowband features of some desired isolated line models together with the far wing behavior of the projection based strong collision (SC) method to line mixing which was…
Graphs are ubiquitous data structures for representing interactions between entities. With an emphasis on the use of graphs to represent chemical molecules, we explore the task of learning to generate graphs that conform to a distribution…
We introduce the particle-hole map (PHM), a visualization tool to analyze electronic excitations in molecules in the time or frequency domain, to be used in conjunction with time-dependent density-functional theory (TDDFT) or other ab…
Linear and nonlinear optical lineshapes reveal details of excitonic structure in semiconductor polymers. We implement absorption, photoluminescence, and transient absorption spectroscopies in DPP-DTT, an electron push-pull copolymer, to…
We apply the method of spectral sequences to study classical problems in analysis. We illustrate the method by finding polynomial vector fields that commute with a given polynomial vector field and finding integrals of polynomial…
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…