699 citations · 1.3k across the 25 of their papers we have counts for
28 papers
How Accurately Can We Describe Spin Crossover?
Angel Albavera-Mata, Daniel Mej{í}a-Rodr{í}guez, Niranjan Govind +3
The complicated physicochemical properties of metal complexes that exhibit thermal spin crossover make it difficult for routine electronic structure calculations to yield an accura…
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…
Fermionic mean-field dynamics for spin systems beyond free fermions
Rishab Dutta, Marc Illa, Niranjan Govind +1
We introduce the fermionized time-dependent Hartree-Fock (fTDHF), a real-time quantum dynamics method for spin-1/2 Hamiltonians following their mapping to fermions via the Jordan-W…
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…
A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits
Yuri Alexeev, Victor S. Batista, Nicholas Bauman +27
The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owin…