Zobrazeno 1 - 10
of 223
pro vyhledávání: '"Matthews, Devin A"'
The factorization of skew-symmetric matrices is a critically understudied area of dense linear algebra (DLA), particularly in comparison to that of symmetric matrices. While some algorithms can be adapted from the symmetric case, the cost of algorith
Externí odkaz:
http://arxiv.org/abs/2411.09859
Reliable computational methodologies and basis sets for modeling x-ray spectra are essential for extracting and interpreting electronic and structural information from experimental x-ray spectra. In particular, the trade-off between numerical accurac
Externí odkaz:
http://arxiv.org/abs/2411.03492
Autor:
Mahajan, Ankit, Thorpe, James H., Kurian, Jo S., Reichman, David R., Matthews, Devin A., Sharma, Sandeep
We introduce a black-box auxiliary field quantum Monte Carlo (AFQMC) approach to perform highly accurate electronic structure calculations using configuration interaction singles and doubles (CISD) trial states. This method consistently provides more
Externí odkaz:
http://arxiv.org/abs/2410.02885
Least Squares Tensor Hypercontraction (LS-THC) has received some attention in recent years as an approach to reduce the significant computational costs of wavefunction based methods in quantum chemistry. However, previous work has demonstrated that t
Externí odkaz:
http://arxiv.org/abs/2409.14018
Obtaining sub-chemical accuracy (1 kJ mol${}^{-1}$) for reaction energies of medium-sized gas-phase molecules is a longstanding challenge in the field of thermochemical modeling. The perturbative triples correction to CCSD, CCSD(T), constitutes an im
Externí odkaz:
http://arxiv.org/abs/2407.19042
Coupled cluster theory has had a momentous impact on the ab initio prediction of molecular properties, and remains a staple ingratiate in high-accuracy thermochemical model chemistries. However, these methods require inclusion of at least some connec
Externí odkaz:
http://arxiv.org/abs/2407.03519
Autor:
Zhao, Tingting, Matthews, Devin A.
Understanding the process of molecular photoexcitation is crucial in various fields, including drug development, materials science, photovoltaics, and more. The electronic vertical excitation energy is a critical property, for example in determining
Externí odkaz:
http://arxiv.org/abs/2406.05595
We apply the FLAME methodology to derive algorithms hand in hand with their proofs of correctness for the computation of the $ L T L^T $ decomposition (with and without pivoting) of a skew-symmetric matrix. The approach yields known as well as new al
Externí odkaz:
http://arxiv.org/abs/2311.10700
Autor:
Datar, Avdhoot, Matthews, Devin A.
One method of representing a high-rank tensor as a (hyper-)product of lower-rank tensors is the tensor hypercontraction (THC) method of Hohenstein et al. This strategy has been found to be useful for reducing the polynomial scaling of coupled-cluster
Externí odkaz:
http://arxiv.org/abs/2308.07569
Autor:
Simons, Megan, Matthews, Devin A.
Similarity transformed equation-of-motion coupled cluster theory (STEOM-CC) is an alternative approach to equation-of-motion coupled cluster theory for excited states (EOMEE-CC) which uses a second similarity transformation of the Hamiltonian, follow
Externí odkaz:
http://arxiv.org/abs/2304.06583