Zobrazeno 1 - 10
of 264
pro vyhledávání: '"Fedorov, Dmitry A."'
Autor:
Otten, Matthew, Kang, Byeol, Fedorov, Dmitry, Benali, Anouar, Habib, Salman, Alexeev, Yuri, Gray, Stephen K.
As quantum hardware continues to improve, more and more application scientists have entered the field of quantum computing. However, even with the rapid improvements in the last few years, quantum devices, especially for quantum chemistry application
Externí odkaz:
http://arxiv.org/abs/2404.16351
Repulsive short-range and attractive long-range van der Waals (vdW) forces have an appreciable role in the behavior of extended molecular systems. When using empirical force fields - the most popular computational methods applied to such systems - vd
Externí odkaz:
http://arxiv.org/abs/2309.14910
Publikováno v:
Phys. Rev. Lett. 130, 041601 (2023)
Quantum electrodynamic fields possess fluctuations corresponding to transient particle/antiparticle dipoles, which can be characterized by a non-vanishing polarizability density. Here, we extend a recently proposed quantum scaling law to describe the
Externí odkaz:
http://arxiv.org/abs/2301.10151
Autor:
Góger, Szabolcs, Khabibrakhmanov, Almaz, Vaccarelli, Ornella, Fedorov, Dmitry V., Tkatchenko, Alexandre
The quantum Drude oscillator (QDO) is an efficient yet accurate coarse-grained approach that has been widely used to model electronic and optical response properties of atoms and molecules, as well as polarization and dispersion interactions between
Externí odkaz:
http://arxiv.org/abs/2212.07305
Publikováno v:
Quantum 6, 703 (2022)
Simulating molecules using the Variational Quantum Eigensolver method is one of the promising applications for NISQ-era quantum computers. Designing an efficient ansatz to represent the electronic wave function is crucial in such simulations. Standar
Externí odkaz:
http://arxiv.org/abs/2109.12652
Publikováno v:
J. Phys. Chem. Lett. 13, 2197 (2022)
By means of quantum mechanics and quantum electrodynamics applied to coupled harmonic Drude oscillators, we study the interaction between two neutral atoms or molecules subject to a uniform static electric field. Our focus is to understand the interp
Externí odkaz:
http://arxiv.org/abs/2103.16396
Publikováno v:
Phys. Rev. Research 4, 013011 (2022)
We employ various quantum-mechanical approaches for studying the impact of electric fields on both nonretarded and retarded noncovalent interactions between atoms or molecules. To this end, we apply perturbative and non-perturbative methods within th
Externí odkaz:
http://arxiv.org/abs/2103.16410
The variational quantum eigensolver (VQE) is a method that uses a hybrid quantum-classical computational approach to find eigenvalues and eigenvalues of a Hamiltonian. VQE has been proposed as an alternative to fully quantum algorithms such as quantu
Externí odkaz:
http://arxiv.org/abs/2103.08505
Publikováno v:
Phys. Rev. Research 3, 033181 (2021)
The structure and stability of atomic and molecular systems with van der Waals (vdW) bonding are often determined by the interplay between attractive dispersion interactions and repulsive interactions caused by electron confinement. Arising due to di
Externí odkaz:
http://arxiv.org/abs/2101.08701
Autor:
Szabo, Peter, Goger, Szabolcs, Charry, Jorge, Karimpour, Mohammad Reza, Fedorov, Dmitry V., Tkatchenko, Alexandre
Publikováno v:
Phys. Rev. Lett. 128, 070602 (2022)
Polarizability is a key response property of physical and chemical systems, which has an impact on intermolecular interactions, spectroscopic observables, and vacuum polarization. The calculation of polarizability for quantum systems involves an infi
Externí odkaz:
http://arxiv.org/abs/2010.11809