Zobrazeno 1 - 10
of 710
pro vyhledávání: '"Alavi, Ali"'
Autor:
Filip, Maria-Andreea, Ríos, Pablo López, Haupt, J. Philip, Christlmaier, Evelin Martine Corvid, Kats, Daniel, Alavi, Ali
We explore the applicability of the transcorrelated method to the elements in the second row of the periodic table. We use transcorrelated Hamiltonians in conjunction with full configuration interaction quantum Monte Carlo and coupled cluster techniq
Externí odkaz:
http://arxiv.org/abs/2411.03175
Autor:
Lavroff, Robert H., Kats, Daniel, Maschio, Lorenzo, Bogdanov, Nikolay, Alavi, Ali, Alexandrova, Anastassia N., Usvyat, Denis
To date, computational methods for modeling defects (vacancies, adsorbates, etc.) rely on periodic supercells in which the defect is far enough from its repeated image such that they can be assumed non-interacting. Defects in real solids, however, ca
Externí odkaz:
http://arxiv.org/abs/2406.03373
Publikováno v:
Faraday Discussions, 2024
We present a combination of the bi-orthogonal orbital optimisation framework with the recently introduced xTC version of transcorrelation. This allows us to implement non-iterative perturbation based methods on top of the transcorrelated Hamiltonian.
Externí odkaz:
http://arxiv.org/abs/2404.07764
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:
Chen, Yilin, Jiang, Tonghuan, Chen, Haoxiang, Han, Erxun, Alavi, Ali, Yu, Kuang, Wang, En-Ge, Chen, Ji
Diamond is a solid-state platform to develop quantum technologies, but it has been a long-standing problem that the current understanding of quantum states in diamond is mostly limited to single-electron pictures. Here, we combine the full configurat
Externí odkaz:
http://arxiv.org/abs/2302.13730