60 citations · 70 across the 13 of their papers we have counts for
14 papers
Error-Mitigation Enabled Multicomponent Quantum Simulations Beyond the Born-Oppenheimer Approximation
Delmar G. A. Cabral, Brandon Allen, Fabijan Pavošević +6
We introduce a multicomponent unitary coupled cluster framework for quantum simulations of molecular systems that incorporate both electronic and nuclear quantum effects beyond the…
Nuclear-electronic orbital second-order coupled cluster for excited states
Jonathan H. Fetherolf, Fabijan Pavošević, Sharon Hammes-Schiffer
Excited-state methods within the nuclear--electronic orbital (NEO) framework have the potential to capture vibrational, electronic, and vibronic transitions in a single calculation…
Variational quantum eigensolver boosted by adiabatic connection
Mikuláš Matoušek, Katarzyna Pernal, Fabijan Pavošević +1
In this work we integrate the variational quantum eigensolver (VQE) with the adiabatic connection (AC) method for efficient simulations of chemical problems on near-term quantum co…
Simulating polaritonic ground states on noisy quantum devices
Mohammad Hassan, Fabijan Pavošević, Derek S. Wang +1
The recent advent of quantum algorithms for noisy quantum devices offers a new route toward simulating strong light-matter interactions of molecules in optical cavities for polarit…
Unitary Coupled-Cluster for Quantum Computation of Molecular Properties in a Strong Magnetic Field
Tanner Culpitt, Erik I. Tellgren, Fabijan Pavosevic
In truncated coupled-cluster (CC) theories, non-variational and/or generally complex ground-state energies can occur. This is due to the non-Hermitian nature of the similarity tran…
Spin-Flip Unitary Coupled Cluster Method: Toward Accurate Description of Strong Electron Correlation on Quantum Computers
Fabijan Pavošević, Ivano Tavernelli, Angel Rubio
Quantum computers have emerged as a promising platform to simulate the strong electron correlation that is crucial to catalysis and photochemistry. However, owing to the choice of…
Cavity Click Chemistry: Cavity-Catalyzed Azide-Alkyne Cycloaddition
Fabijan Pavosevic, Robert L. Smith, Angel Rubio
Click chemistry, which refers to chemical reactions that are fast, selective, and with high product yields, has become a powerful approach in organic synthesis and chemical biology…
Quantum Embedding Method for the Simulation of Strongly Correlated Systems on Quantum Computers
Max Rossmannek, Fabijan Pavošević, Angel Rubio +1
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitati…
Projection-based Density Matrix Renormalization Group in Density Functional Theory Embedding
Pavel Beran, Katarzyna Pernal, Fabijan Pavosevic +1
The density matrix renormalization group (DMRG) method has already proved itself as a very efficient and accurate computational method, which can treat large active spaces and capt…
Triple electron-electron-proton excitations and second-order approximations in nuclear-electronic orbital coupled cluster methods
Fabijan Pavošević, Sharon Hammes-Schiffer
The accurate description of nuclear quantum effects, such as zero-point energy, is important for modeling a wide range of chemical and biological processes. Within the nuclear-elec…
Wavefunction Embedding for Molecular Polaritons
Fabijan Pavošević, Angel Rubio
Polaritonic chemistry relies on the strong light-matter interaction phenomena for altering the chemical reaction rates inside optical cavities. To explain and to understand these p…
Cavity-Modulated Proton Transfer Reactions
Fabijan Pavošević, Sharon Hammes-Schiffer, Angel Rubio +1
Proton transfer is ubiquitous in many fundamental chemical and biological processes, and the ability to modulate and control the proton transfer rate would have a major impact on n…
Polaritonic Unitary Coupled Cluster for Quantum Computations
Fabijan Pavošević, Johannes Flick
In the field of polaritonic chemistry, strong light-matter interactions are used to alter a chemical reaction inside an optical cavity. To explain and understand these processes, t…
Analytical Gradients for Nuclear-Electronic Orbital Time-Dependent Density Functional Theory: Excited State Geometry Optimizations and Adiabatic Excitation Energies
Zhen Tao, Saswata Roy, Patrick E. Schneider +2
The computational investigation of photochemical processes often entails the calculation of excited state geometries, energies, and energy gradients. The nuclear-electronic orbital…