2 citations · 4 across the 10 of their papers we have counts for
10 papers
Origin of the insulating and superconducting phases in molecular solid -(BEDT-TTF)Cu(CN)
Dongbin Shin, Fabijan Pavošević, Nicolas Tancogne-Dejean +3
Recent studies of organic molecular solids are highlighted by their complex phase diagram and light-induced phenomena, such as Mott insulator, spin liquid phase, and superconductiv…
ADAPT-VQE: Toward Accurate Calculation of Excitation Energies on Quantum Computers for BODIPY Molecules With Application in Photodynamic Therapy
Anton Nykänen, Leander Thiessen, Elsi-Mari Borrelli +3
Quantum chemistry simulations offer a cost-effective way for computational design of BODIPY photosensitizers with potential use in photodynamic therapy (PDT). However, accurate pre…
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…
Toward Accurate Post-Born-Oppenheimer Molecular Simulations on Quantum Computers: An Adaptive Variational Eigensolver with Nuclear-Electronic Frozen Natural Orbitals
Anton Nykänen, Aaron Miller, Walter Talarico +11
Nuclear quantum effects such as zero-point energy and hydrogen tunnelling play a central role in many biological and chemical processes. The nuclear-electronic orbital (NEO) approa…
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…