相关论文: Surface Hopping Dynamics Including Intersystem Cro…
The diagonal Born-Oppenheimer correction (DBOC) stems from the diagonal second derivative coupling term in the adiabatic representation, and it can have an arbitrary large magnitude when a gap between neighbouring Born-Oppenheimer (BO)…
We show how to perform universal Hamiltonian and adiabatic computing using a time-independent Hamiltonian on a 2D grid describing a system of hopping particles which string together and interact to perform the computation. In this…
Dissociative chemisorption is a key process in hydrogen-metal surface chemistry, where nonadiabatic effects due to low-lying electron-hole-pair excitations may affect reaction outcomes. Molecular dynamics with electronic friction…
Interaction-driven topological phase transitions in Dirac semimetals are investigated by means of large-scale quantum Monte Carlo (QMC) simulations. The interaction among Dirac fermions is introduced by coupling them to Ising spins that…
Topological superconductor (TSC) hosting Majorana fermions has been established as a milestone that may shift our scientific trajectory from research to applications in topological quantum computing. Recently, superconducting Pd-Bi binaries…
With the rapid development of ultra-fast experimental techniques used for carrier dynamics in solid-state systems, a microscopic understanding of the related phenomena, particularly a first-principle calculation is highly desirable.…
We construct a two-dimensional (2D) lattice model that is argued to realize a gapped chiral spin liquid with (Ising) non-Abelian topological order. The building blocks are spin-1/2 two-leg ladders with $SU(2)$-symmetric spin-spin…
In this paper, we develop a beam tracking scheme for an orthogonal frequency division multiplexing (OFDM) Integrated Sensing and Communication (ISAC) system with a hybrid digital analog (HDA) architecture operating in the millimeter wave…
Photoinduced phase transitions and charge dynamics in the interacting Dirac-electron system with a charge-ordered ground state are theoretically studied by taking an organic salt $\alpha$-(BEDT-TTF)$_2$I$_3$. By analysing the extended…
A new geometric approach to systems with boundary energy flow is developed using infinite-dimensional Dirac structures within the Lagrangian formalism. This framework satisfies a list of consistency criteria with the geometric setting of…
Potential algebras can be used effectively in the analysis of the quantum systems. In the article, we focus on the systems described by a separable, 2x2 matrix Hamiltonian of the first order in derivatives. We find integrals of motion of…
We present the first-ever implementation and benchmark of periodic algebraic diagrammatic construction theory (ADC) for core-ionized states and X-ray photoelectron spectra (XPS) in crystalline materials. Using a triple-zeta Gaussian basis…
We present an efficient relativistic implementation of algebraic diagrammatic construction (ADC) theory up to third order for the treatment of electronic ionization potentials (IP), electron affinities (EA), and excitation energies (EE) in…
We report ab initio excited-state dynamics simulations on isolated thymine to investigate the mechanism of intersystem crossing, based on CASSCF potential energy surfaces and the \textsc{Sharc} surface hopping method. We show that even…
Adequate simulation of non-adiabatic dynamics through conical intersection requires account for a non-trivial geometric phase (GP) emerging in electronic and nuclear wave-functions in the adiabatic representation. Popular mixed…
In this work, we investigate the non-equilibrium dynamics in a one-dimensional two-component anyon-Hubbard model, which can be mapped to an extended Bose-Hubbard ladder with density-dependent hopping phase and synthetic gauge flux. Through…
Adiabatic passage techniques, used to drive a system from one quantum state into another, find widespread application in physics and chemistry. We focus on techniques to spatially transport a quantum amplitude over a strongly coupled…
We present a theory describing the superconducting (SC) interaction of Dirac electrons in a quasi-two-dimensional system consisting of a stack of N planes. The occurrence of a SC phase is investigated both at T=0 and T\neq 0, in the case of…
Two models involving particles moving by ``hopping'' in disordered media are investigated: I) A model glass-forming liquid is investigated by molecular dynamics under (pseudo-) equilibrium conditions. ``Standard'' results such as mean…
The crossover from nonadiabatic to adiabatic electron transfer has been theoretically studied under a spin-boson model (dissipative two-state system) description. We present numerically exact data for the thermal transfer rate and the…