Related papers: Two-dimensional electronic spectroscopy in the con…
Encoding the electronic structure of molecules using 2-electron reduced density matrices (2RDMs) as opposed to many-body wave functions has been a decades-long quest as the 2RDM contains sufficient information to compute the exact molecular…
A key problem in the modern study of AI is predicting and understanding emergent capabilities in models during training. Inspired by methods for studying reactions in quantum chemistry, we present the ``2-datapoint reduced density matrix".…
This paper describes a method to do ab initio molecular dynamics in electronically excited systems within the random phase approximation (RPA). Using a dynamical variational treatment of the RPA frequency, which corresponds to the…
The potential energy surface (PES) is crucial for interpreting a variety of chemical reaction processes. However, predicting accurate PESs with high-level electronic structure methods is a challenging task due to the high computational…
Recent interest in the role of quantum mechanics in the primary events of photosynthetic energy transfer has led to a convergence of nonlinear optical spectroscopy and quantum optics on the topic of energy-transfer dynamics in…
The control and manipulation of quantum-entangled non-local states is a crucial step for the development of quantum information processing. A promising route to achieve such states on a wide scale is to couple solid-state quantum emitters…
X-ray absorption spectroscopy at the L-edge probes transitions of 2p-electrons into unoccupied d-states. Applied to transition metal atoms, this experimental technique can provide valuable information about the electronic structure of…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
Using the information theory, this study provides insights into how the construction of latent space of autoencoder (AE) using deep neural network (DNN) training finds a smooth low-dimensional manifold in the stiff dynamical system. Our…
In the realm of quantum-effect devices and materials, two-dimensional electron gases (2DEGs) stand as fundamental structures that promise transformative technologies. However, the presence of impurities and defects in 2DEGs poses…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
We present ultra-fast quantum chemical methods for the calculation of infrared and ultraviolet-visible spectra designed to provide fingerprint information during autonomous and interactive explorations of molecular structures.…
Instrumentation developments in electron energy-loss spectroscopy (EELS) in the scanning transmission electron microscope (STEM) one decade ago paved the way for combining milli-electronvolt energy resolution in spectroscopy with…
Kaonic atoms provide a unique laboratory to investigate the interplay between atomic, nuclear, and strong-interaction physics. In heavy nuclei, atomic transitions can couple to low-lying collective nuclear excitations via the electric…
An outstanding challenge in chemical computation is the many-electron problem where computational methodologies scale prohibitively with system size. The energy of any molecule can be expressed as a weighted sum of the energies of…
Electron microscopy prevalently uses energy-dispersive x-ray spectroscopy (EDS) and electron energy loss spectroscopy (EELS) for elemental analysis. EDS and EELS energy resolutions are commonly between 30-100 eV or 0.01-1 eV, respectively.…
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…
Excited states of molecules lie in the heart of photochemistry and chemical reactions. The recent development in quantum computational chemistry leads to inventions of a variety of algorithms that calculate the excited states of molecules…
Photo-induced processes are fundamental in nature, but accurate simulations are seriously limited by the cost of the underlying quantum chemical calculations, hampering their application for long time scales. Here we introduce a method…
The dynamic structure factor (DSF) is a central quantity for interpreting a vast array of inelastic scattering experiments in chemistry and materials science, but its accurate simulation is a considerable challenge for classical…