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of 30
pro vyhledávání: '"Rıós, Pablo López"'
We explore the application of an extrapolative method that yields very accurate total and relative energies from variational and diffusion quantum Monte Carlo (VMC and DMC) results. For a trial wave function consisting of a small configuration intera
Externí odkaz:
http://arxiv.org/abs/2403.00649
Autor:
Christlmaier, Evelin Martine, Schraivogel, Thomas, Ríos, Pablo López, Alavi, Ali, Kats, Daniel
An efficient implementation for approximate inclusion of the three-body operator arising in transcorrelated methods via exclusion of explicit three-body components (xTC) is presented and tested against results in the "HEAT" benchmark set [A. Tajti et
Externí odkaz:
http://arxiv.org/abs/2304.07006
Autor:
Schraivogel, Thomas, Christlmaier, Evelin Martine, Ríos, Pablo López, Alavi, Ali, Kats, Daniel
We demonstrate the accuracy of ground-state energies of the transcorrelated Hamiltonian, employing sophisticated Jastrow factors obtained from variational Monte Carlo, together with the coupled cluster and distinguishable cluster methods at the level
Externí odkaz:
http://arxiv.org/abs/2303.12903
Autor:
Dobrautz, Werner, Sokolov, Igor O., Liao, Ke, Ríos, Pablo López, Rahm, Martin, Alavi, Ali, Tavernelli, Ivano
Quantum computing is emerging as a new computational paradigm with the potential to transform several research fields, including quantum chemistry. However, current hardware limitations (including limited coherence times, gate infidelities, and limit
Externí odkaz:
http://arxiv.org/abs/2303.02007
Autor:
Posenitskiy, Evgeny, Chilkuri, Vijay Gopal, Ammar, Abdallah, Hapka, Michał, Pernal, Katarzyna, Shinde, Ravindra, Borda, Edgar Josué Landinez, Filippi, Claudia, Nakano, Kosuke, Kohulák, Otto, Sorella, Sandro, Castro, Pablo de Oliveira, Jalby, William, Rıós, Pablo López, Alavi, Ali, Scemama, Anthony
TREXIO is an open-source file format and library developed for the storage and manipulation of data produced by quantum chemistry calculations. It is designed with the goal of providing a reliable and efficient method of storing and exchanging wave f
Externí odkaz:
http://arxiv.org/abs/2302.14793
Autor:
Haupt, J. Philip, Hosseini, Seyed Mohammadreza, Rios, Pablo Lopez, Dobrautz, Werner, Cohen, Aron, Alavi, Ali
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 methods such as initiator full configuration interaction quantum Monte Ca
Externí odkaz:
http://arxiv.org/abs/2302.13683
Autor:
Liao, Ke, Zhai, Huanchen, Christlmaier, Evelin Martine, Schraivogel, Thomas, Ríos, Pablo López, Kats, Daniel, Alavi, Ali
We present the theory of a density matrix renormalization group (DMRG) algorithm which can solve for both the ground and excited states of non-Hermitian transcorrelated Hamiltonians, and show applications in \emph{ab initio} molecular systems. Transc
Externí odkaz:
http://arxiv.org/abs/2211.00173
Autor:
Rios, Pablo Lopez, Conduit, Gareth J.
Publikováno v:
Phys. Rev. E 99, 063312 (2019)
Standard statistical analysis is unable to provide reliable confidence intervals on expectation values of probability distributions that do not satisfy the conditions of the central limit theorem. We present a regression-based estimator of an arbitra
Externí odkaz:
http://arxiv.org/abs/1903.07684
Akademický článek
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Autor:
Monserrat, Bartomeu, Drummond, Neil D., Dalladay-Simpson, Philip, Howie, Ross T., Ríos, Pablo López, Gregoryanz, Eugene, Pickard, Chris J., Needs, Richard J.
Publikováno v:
Phys. Rev. Lett. 120, 255701 (2018)
A new phase V of hydrogen was recently claimed in experiments above 325 GPa and 300 K. Due to the extremely small sample size at such record pressures the measurements were limited to Raman spectroscopy. The experimental data on increase of pressure
Externí odkaz:
http://arxiv.org/abs/1806.03025