Zobrazeno 1 - 10
of 486
pro vyhledávání: '"Tew, David P."'
Autor:
Zhu, Andrew, Tew, David P.
We extend the Intrinsic Atomic Orbital (IAO) method for localisation of molecular orbitals to calculate well-localised generalised Wannier functions in crystals using the Pipek--Mezey locality metric. We furthermore present a one-shot diabatic Wannie
Externí odkaz:
http://arxiv.org/abs/2407.00852
The performance of quantum algorithms for eigenvalue problems, such as computing Hamiltonian spectra, depends strongly on the overlap of the initial wavefunction and the target eigenvector. In a basis of Slater determinants, the representation of ene
Externí odkaz:
http://arxiv.org/abs/2404.18878
Properly spin-adapted coupled-cluster theory for general open-shell configurations remains an active area of research in electronic structure theory. In this contribution we examine Lindgren's normal-ordered exponential ansatz to correlate specific s
Externí odkaz:
http://arxiv.org/abs/2403.05389
Molecular orbital theory is powerful both as a conceptual tool for understanding chemical bonding, and as a theoretical framework for ab initio quantum chemistry. Despite its undoubted success, MO theory has well documented shortcomings, most notably
Externí odkaz:
http://arxiv.org/abs/2402.08858
We report the development of a novel variant of cavity ring-down polarimetry using a continuous-wave laser operating at 532 nm for highly precise chiroptical activity and magnetometry measurements. The key methodology of the apparatus relies upon the
Externí odkaz:
http://arxiv.org/abs/2401.05552
Low-scaling electron correlation theory based on the pair natural orbital approximation, PNO-CCSD(T), has become a powerful computational tool. Motivated by the recent discovery of large errors for organometallic molecules, we assess the role of the
Externí odkaz:
http://arxiv.org/abs/2310.05300
Coupled-cluster and Green's function theories are highly successful in treating many-body electron correlation and there has been significant interest in identifying and leveraging connections between them. Here we present a diagrammatic definition o
Externí odkaz:
http://arxiv.org/abs/2309.10451
Computation of heats of reaction of large molecules is now feasible using domain-based PNO-CCSD(T) theory. However, to obtain agreement within 1~kcal/mol of experiment, it is necessary to eliminate basis set incompleteness error, which comprises of b
Externí odkaz:
http://arxiv.org/abs/2309.02639
Publikováno v:
Journal of Chemical Theory and Computation, 2023, 19, 13, 3915--3928, American Chemical Society
We present a scalable single-particle framework to treat electronic correlation in molecules and materials motivated by Green's function theory. We derive a size-extensive Brillouin-Wigner perturbation theory from the single-particle Green's function
Externí odkaz:
http://arxiv.org/abs/2302.13296
Autor:
Kerkeni, Boutheïna, García-Bernete, Ismael, Rigopoulou, Dimitra, Tew, David P., Roche, Patrick F., Clary, David C.
Publikováno v:
513, 2022, 3663
We extend the prediction of vibrational spectra to large sized polycyclic aromatic hydrocarbon (PAH) molecules comprising up to \sim 1500 carbon atoms by evaluating the efficiency of several computational chemistry methodologies. We employ classical
Externí odkaz:
http://arxiv.org/abs/2210.00955