Related papers: A perturbative formalism for electronic transition…
Transition metal dichalcogenide superlattices provide an exciting new platform for exploring and understanding a variety of phases of matter. The moir\'e continuum Hamiltonian, of two-dimensional jellium in a modulating potential, provides…
We present an approach for carrying out non-adiabatic molecular dynamics simulations of systems in which non-adiabatic transitions arise from the coupling between the classical atomic motions and a quasi-continuum of electronic quantum…
In this paper, we develop a Hamiltonian variational formulation for the nonequilibrium thermodynamics of simple adiabatically closed systems that is an extension of Hamilton's phase space principle in mechanics. We introduce the…
A typical goal of a quantum simulation is to find the energy levels and eigenstates of a given Hamiltonian. This can be realized by adiabatically varying the system control parameters to steer an initial eigenstate into the eigenstate of…
Representing massless Dirac fermions on a spatial lattice poses a potential challenge known as the Fermion Doubling problem. Addition of a quadratic term to the Dirac Hamiltonian circumvents this problem. We show that the modified…
On-the-fly quantum nonadiabatic dynamics for large systems greatly benefits from the adiabatic representation readily available from the electronic structure programs. However, frequently occurring in this representation conical…
We present a quantum algorithm for simulating rovibrational Hamiltonians on fault-tolerant quantum computers. The method integrates exact curvilinear kinetic energy operators and general-form potential energy surfaces expressed in a hybrid…
A novel perturbative treatment of the time evolution operator of a quantum system is applied to the model describing a Raman-driven trapped ion in order to obtain a suitable 'effective model'. It is shown that the associated effective…
Taking the site-diagonal terms of the one-dimensional ionic Hubbard model (IHM) as $H_0$, we employ Continuous Unitary Transformations (CUT) to obtain a "classical" effective Hamiltonian in which hopping term has been integrated out. For…
Using the Multi-Reference Configuration Interaction method, the adiabatic potential energy surfaces of Li3 are computed. The two lowest electronic states are bound and exhibit a conical intersection. By fitting the calculated potential…
A procedure for calculation of rotation-vibration states of medium sized molecules is presented. It combines the advantages of variational calculations and perturbation theory. The vibrational problem is solved by diagonalizing a…
While it is well-known that every nearly-periodic Hamiltonian system possesses an adiabatic invariant, extant methods for computing terms in the adiabatic invariant series are inefficient. The most popular method involves the heavy…
At the Mott transition, electron-electron interaction changes a metal, in which electrons are itinerant, to an insulator, in which electrons are localized. This phenomenon is central to quantum materials. Here we contribute to its…
In electronic systems with flat bands, such as twisted bilayer graphene, interaction effects govern the structure of the phase diagram. In this paper, we show that a strongly interacting system featuring fermionic flat bands can be…
The multilayer multiconfiguration time-dependent Hartree theory within second quantization representation of the Fock space is applied to study correlated electron transport in models of single-molecule junctions. Extending previous work,…
The systematic shifts of the transition frequencies in the molecular hydrogen ions are of relevance to ultra-high-resolution radio-frequency, microwave and optical spectroscopy of these systems, performed in ion traps. We develop the…
Adiabatic quantum computation is based on the adiabatic evolution of quantum systems. We analyse a particular class of qauntum adiabatic evolutions where either the initial or final Hamiltonian is a one-dimensional projector Hamiltonian on…
A new numerical algorithm for interacting fermion systems to treat the grand-canonical ensemble is proposed and examined by extending the path-integral renormalization group method. To treat the grand-canonical ensemble, the particle-hole…
A new approach to dissipative quantum systems modelled by a system plus environment Hamiltonian is presented. Using a continuous sequence of infinitesimal unitary transformations the small quantum system is decoupled from its…
We study quantum entanglement in one-dimensional correlated fermionic system. Our results show, for the first time, that entanglement can be used to identify quantum phase transitions in fermionic systems.