152 citations · 218 across the 6 of their papers we have counts for
7 papers
Quantum-Enhanced Neural Exchange-Correlation Functionals
Igor O. Sokolov, Gert-Jan Both, Art D. Bochevarov +6
Kohn-Sham Density Functional Theory (KS-DFT) provides the exact ground state energy and electron density of a molecule, contingent on the as-yet-unknown universal exchange-correlat…
Ab Initio Transcorrelated Method enabling accurate Quantum Chemistry on near-term Quantum Hardware
Werner Dobrautz, Igor O. Sokolov, Ke Liao +4
Quantum computing is emerging as a new computational paradigm with the potential to transform several research fields, including quantum chemistry. However, current hardware limita…
Hardware-Tailored Diagonalization Circuits
Daniel Miller, Laurin E. Fischer, Kyano Levi +5
A central building block of many quantum algorithms is the diagonalization of Pauli operators. Although it is always possible to construct a quantum circuit that simultaneously dia…
Orders of magnitude reduction in the computational overhead for quantum many-body problems on quantum computers via an exact transcorrelated method
Igor O. Sokolov, Werner Dobrautz, Hongjun Luo +2
Transcorrelated methods provide an efficient way of partially transferring the description of electronic correlations from the ground state wavefunction directly into the underlyin…
Microcanonical and finite temperature ab initio molecular dynamics simulations on quantum computers
Igor O. Sokolov, Panagiotis Kl. Barkoutsos, Lukas Moeller +3
Ab initio molecular dynamics (AIMD) is a powerful tool to predict properties of molecular and condensed matter systems. The quality of this procedure is based on accurate electroni…
Quantum algorithm for alchemical optimization in material design
Panagiotis Kl. Barkoutsos, Fotios Gkritsis, Pauline J. Ollitrault +3
The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules t…
Quantum Orbital-Optimized Unitary Coupled Cluster Methods in the Strongly Correlated Regime: Can Quantum Algorithms Outperform their Classical Equivalents?
Igor O. Sokolov, Panagiotis Kl. Barkoutsos, Pauline J. Ollitrault +4
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-r…