99 citations · 467 across the 19 of their papers we have counts for
20 papers
From Wavefunction Regularity to Eigenvector Conditioning: Accuracy--Cost Trade-offs of Quantum Algorithms for Non-Hermitian Transcorrelated Hamiltonians
Cheng-Lin Hong, Emiel Koridon, Paul K. Faehrmann +3
The electron--electron Coulomb singularity forces cusp structure in electronic wavefunctions. This cusp structure limits wavefunction regularity and slows the convergence of expans…
Interpolative Separable Density-Fitting for Transcorrelated Hamiltonians
Ke Liao, Yifan Cheng, Werner Dobrautz +2
The transcorrelated (TC) method dramatically accelerates the convergence of correlated calculations toward the complete-basis-set (CBS) limit by folding a Jastrow correlator into t…
Constant-Depth Quantum Imaginary Time Evolution Using Dynamic Fan-out Circuits
Albert Lund, Erika Magnusson, Werner Dobrautz +1
Dynamic quantum circuits combine mid-circuit measurement with classical feed-forward, enabling circuit constructions with reduced entangling-gate depth. Here, we investigate their…
Multireference error mitigation for quantum computation of chemistry
Hang Zou, Erika Magnusson, Hampus Brunander +2
Quantum error mitigation (QEM) strategies are essential for improving the precision and reliability of quantum chemistry algorithms on noisy intermediate-scale quantum devices. Ref…
Quantum computing in spin-adapted representations for efficient simulations of spin systems
Anthony Gandon, Alberto Baiardi, Max Rossmannek +2
Exploiting inherent symmetries is a common and effective approach to speed up the simulation of quantum systems. However, efficiently accounting for non-Abelian symmetries, such as…
Towards Efficient Quantum Computing for Quantum Chemistry: Reducing Circuit Complexity with Transcorrelated and Adaptive Ansatz Techniques
Erika Magnusson, Aaron Fitzpatrick, Stefan Knecht +2
The near-term utility of quantum computers is hindered by hardware constraints in the form of noise. One path to achieving noise resilience in hybrid quantum algorithms is to decre…
Optimizing Variational Quantum Algorithms with qBang: Efficiently Interweaving Metric and Momentum to Navigate Flat Energy Landscapes
David Fitzek, Robert S. Jonsson, Werner Dobrautz +1
Variational quantum algorithms (VQAs) represent a promising approach to utilizing current quantum computing infrastructures. VQAs are based on a parameterized quantum circuit optim…
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…
Optimizing Jastrow factors for the transcorrelated method
J. Philip Haupt, Seyed Mohammadreza Hosseini, Pablo Lopez Rios +3
We investigate the optimization of flexible tailored real-space Jastrow factors for use in the transcorrelated (TC) method in combination with highly accurate quantum chemistry met…
Ferromagnetic domains in the large- Hubbard model with a few holes: an FCIQMC study
Sujun Yun, Werner Dobrautz, Hongjun Luo +3
Two-dimensional Hubbard lattices with two or three holes are investigated as a function of in the large- limit. In the so-called Nagaoka limit (one-hole system at infinite $…
Performance of a one-parameter correlation factor for transcorrelation: the Li-Ne total energies and ionization potentials
Werner Dobrautz, Aron J. Cohen, Ali Alavi +1
In this work we investigate the performance of a recently proposed transcorrelated (TC) approach based on a single-parameter correlation factor [JCP, 154, 8, 2021] for systems invo…
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…
Combined unitary and symmetric group approach applied to low-dimensional spin systems
Werner Dobrautz, Vamshi M. Katukuri, Nikolay A. Bogdanov +3
A novel combined unitary and symmetric group approach is used to study the spin- Heisenberg model and related Fermionic systems in a spin-adapted representation, using…
Spin-pure Stochastic-CASSCF via GUGA-FCIQMC applied to Iron Sulfur Clusters
Werner Dobrautz, Oskar Weser, Nikolay Bogdanov +2
In this work we demonstrate how to compute the one- and two-body reduced density matrices within the spin-adapted full configuration interaction quantum Monte Carlo (FCIQMC) method…
Benchmark study of Nagaoka ferromagnetism by spin-adapted full configuration interaction quantum Monte Carlo
Sujun Yun, Werner Dobrautz, Hongjun Luo +1
We investigate Nagaoka ferromagnetism in the two-dimensional Hubbard model with one hole using the spin-adapted ( conserving) full configuration interaction quantum Monte Ca…
NECI: N-Electron Configuration Interaction with emphasis on state-of-the-art stochastic methods
Kai Guther, Robert J. Anderson, Nick S. Blunt +22
We present NECI, a state-of-the-art implementation of the Full Configuration Interaction Quantum Monte Carlo algorithm, a method based on a stochastic application of the Hamiltonia…
Similarity transformation of the electronic Schrödinger equation via Jastrow factorisation
Aron J. Cohen, Hongjun Luo, Kai Guther +3
By expressing the electronic wavefunction in an explicitly-correlated (Jastrow-factorised) form, a similarity-transformed effective Hamiltonian can be derived. The effective Hamilt…
Efficient Formulation of Full Configuration Interaction Quantum Monte Carlo in a Spin Eigenbasis via the Graphical Unitary Group Approach
Werner Dobrautz, Simon Smart, Ali Alavi
We provide a spin-adapted formulation of the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) algorithm, based on the Graphical Unitary Group Approach (GUGA), which enab…
Compact numerical solutions to the two-dimensional repulsive Hubbard model obtained via non-unitary similarity transformations
Werner Dobrautz, Hongjun Luo, Ali Alavi
Similarity transformation of the Hubbard Hamiltonian using a Gutzwiller correlator leads to a non-Hermitian effective Hamiltonian, which can be expressed exactly in momentum-space…
Time propagation and spectroscopy of Fermionic systems using a stochastic technique
Kai Guther, Werner Dobrautz, Olle Gunnarsson +1
We present a stochastic method for solving the time-dependent Schrödinger equation, generalizing a ground-state full configuration interaction Quantum Monte Carlo method. By perfor…