699 citations · 1.3k across the 25 of their papers we have counts for
13 papers · 1 filter
Compile-once operation graphs for reusable continuous unitary transformations
Bo Peng, Niranjan Govind
Continuous unitary transformations repeatedly evaluate the same operator algebra as the coefficients of a Hamiltonian and its observables evolve. We compile these algebraic relatio…
A Machine-Learning Framework for Efficient Ring-Polymer Instanton Rate Calculations
Chenghao Zhang, Amke Nimmrich, Axel Gomez +2
We develop an efficient machine-learning framework for ring-polymer instanton rate calculations that combines Gaussian process regression (GPR)-enhanced line integral string optimi…
Tracking Electron, Proton, and Solvent Motion in Proton-Coupled Electron Transfer with Ultrafast X-rays
Abdullah Kahraman, Michael Sachs, Soumen Ghosh +24
Proton-coupled electron transfer (PCET) is foundational to catalysis, bioenergetics, and energy conversion, yet capturing and disentangling the coupled motions of electrons, proton…
Tracing long-lived atomic coherences generated via molecular conical intersections
Patrick Rupprecht, Francesco Montorsi, Lei Xu +7
Accessing coherences is key to fully understand and control ultrafast dynamics of complex quantum systems like molecules. Most photochemical processes are mediated by conical inter…
Fast simulation of soft x-ray near-edge spectra using a relativistic state-interaction approach: Application to closed-shell transition metal complexes
Sarah Pak, Muhammed A. Dada, Niranjan Govind +1
Spectroscopic techniques based on core-level excitations provide powerful tools for probing molecular and electronic structures with high spatial resolution. However, accurately ca…
Polaritonic Chemistry using the Density Matrix Renormalization Group Method
Mikuláš Matoušek, Nam Vu, Niranjan Govind +2
The emerging field of polaritonic chemistry explores the behavior of molecules under strong coupling with cavity modes. Despite recent developments in ab initio polaritonic methods…
Ionization Potentials of First-Row Transition Metal Aqua Ions
Daniel Mejia-Rodriguez, Alexander A. Kunitsa, Edoardo Aprà +1
We report computations of the vertical ionization potentials within the approximation of the near-complete series of first-row transition metal (V-Cu) aqua ions in their most…
On the basis set selection for molecular core-level calculations
Daniel Mejia-Rodriguez, Alexander Kunitsa, Edoardo Aprà +1
The approximation has been recently gaining popularity among the method for simulating molecular core-level X-ray photoemission spectra. Traditionally, core-level binding…
Scalable Molecular GW Calculations: Valence and Core Spectra
Daniel Mejia-Rodriguez, Alexander Kunitsa, Edoardo Aprà +1
We present a scalable implementation of the approximation using Gaussian atomic orbitals to study the valence and core ionization spectroscopies of molecules. The implementati…
A time-dependent density functional theory protocol for resonant inelastic X-ray scattering calculations
Daniel R. Nascimento, Elisa Biasin, Benjamin Poulter +3
We present a time-dependent density functional theory (TDDFT) based approach to compute the light-matter couplings between two different manifolds of excited states relative to a c…
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…
A Simplified Approach to Simulating Raman Spectra from Ab Initio Molecular Dynamics
Edoardo Aprà, Ashish Bhattarai, Eric Baxter +3
We describe a simplified approach to simulating Raman spectra using ab initio molecular dynamics (AIMD) calculations. Our protocol relies on on-the-fly calculations of approximate…
Double Core Hole Valence-to-Core X-ray Emission Spectroscopy: A Theoretical Exploration Using Time-Dependent Density Functional Theory
Yu Zhang, Uwe Bergmann, Robert W. Schoenlein +2
With the help of newly developed X-ray free-electron laser (XFEL) sources, creating double core holes simultaneously at the same or different atomic sites in a molecule has now bec…