Zobrazeno 1 - 10
of 238
pro vyhledávání: '"Thom, Alex J. W."'
The properties of helium-filled nanopores in amorphous silicon are elucidated by combining theoretical knowledge of helium electronic structure with the results of Scanning Transmission electron microscopy/electron energy loss spectroscopy (STEM/EELS
Externí odkaz:
http://arxiv.org/abs/2407.04454
The multi-reference coupled-cluster Monte Carlo (MR-CCMC) algorithm is a determinant-based quantum Monte Carlo (QMC) algorithm that is conceptually similar to Full Configuration Interaction QMC (FCIQMC). It has been shown to offer a balanced treatmen
Externí odkaz:
http://arxiv.org/abs/2402.16685
Autor:
Csakany, Bence, Thom, Alex J. W.
Simultaneous measurement of multiple Pauli strings (tensor products of Pauli matrices) is the basis for efficient measurement of observables on quantum computers by partitioning the observable into commuting sets of Pauli strings. We present the impl
Externí odkaz:
http://arxiv.org/abs/2311.11826
Autor:
Graf, Daniel, Thom, Alex J. W.
We recently introduced an efficient methodology to perform density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) calculations and an extension to it we called "corrected" HF DFT (C(HF)-DFT). In this work, we take a further step and co
Externí odkaz:
http://arxiv.org/abs/2307.00389
Autor:
Tazi, Lila Cadi, Thom, Alex J. W.
The recent developments of quantum computing present potential novel pathways for quantum chemistry, as the increased computational power of quantum computers could be harnessed to naturally encode and solve electronic structure problems. Theoretical
Externí odkaz:
http://arxiv.org/abs/2305.04783
We propose an imaginary time equivalent of the well-established Pauli gadget primitive for Trotter-decomposed real time evolution, using mid-circuit measurements on a single ancilla qubit. Imaginary time evolution (ITE) is widely used for obtaining t
Externí odkaz:
http://arxiv.org/abs/2304.07917
Autor:
Graf, Daniel, Thom, Alex J. W.
The crucial step in density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) is to decide whether the density produced by the density functional for a specific calculation is erroneous and hence should be replaced by, in this case, the H
Externí odkaz:
http://arxiv.org/abs/2304.04473
Autor:
Filip, Maria-Andreea, Thom, Alex J. W.
The development of multireference coupled cluster (MRCC) techniques has remained an open area of study in electronic structure theory for decades due to the inherent complexity of expressing a multi-configurational wavefunction in the fundamentally s
Externí odkaz:
http://arxiv.org/abs/2302.02159
Machine learning of multi-dimensional potential energy surfaces, from purely ab initio datasets, has seen substantial progress in the past years. Gaussian processes, a popular regression method, have been very successful at producing realistic potent
Externí odkaz:
http://arxiv.org/abs/2301.03853
Autor:
Lee, Nicholas, Thom, Alex J. W.
We investigate the possibility of using a transcorrelated Hamiltonian to describe electron correlation. Amethod to obtain transcorrelatedwavefunctionswas developed based on the mathematical framework of the bi-variational principle. This involves the
Externí odkaz:
http://arxiv.org/abs/2301.02590