相关论文: Surface Hopping Dynamics Including Intersystem Cro…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
Nonadiabatic molecular dynamics (NAMD) is widely used to describe hot electron relaxation and nonradiative recombination processes, but high computational costs limit its application to large supercells. Here, we implement a nonadiabatic…
This survey paper is aimed to describe a relatively new branch of symbolic dynamics which we call Arithmetic Dynamics. It deals with explicit arithmetic expansions of reals and vectors that have a "dynamical" sense. This means precisely…
Nonadiabatic molecular dynamics simulations aim to describe the coupled electron-nuclear dynamics of molecules in excited electronic states. These simulations have been applied to understand a plethora of photochemical and photophysical…
We present an efficient implementation of the second- and third-order single-reference algebraic diagrammatic construction theory for electron attachment (EA) and ionization (IP) energies and spectra (EA/IP-ADC(n), n = 2, 3). Our new…
We studied the electronic structure Bi(2)Se(3) employing density functional theory. The calculations show that the Dirac states primarily consists of the states at the interface of surface and sub-surface quintuple layers and the emergence…
We present the simulation of the photochemical dynamics of cyclobutanone induced by the excitation of the 3s Rydberg state. For this purpose, we apply the complete active space self-consistent field method together with spin-orbit…
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 5 0. At T = 0, we…
Conical intersections constitute the conceptual bedrock of our working understanding of ultrafast, nonadiabatic processes within photochemistry (and photophysics). Accurate calculation of potential energy surfaces within the vicinity of…
Active many-body systems composed of many interacting degrees of freedom often operate out of equilibrium, giving rise to non-trivial emergent behaviors which can be functional in both evolved and engineered contexts. This naturally…
Nonreciprocal interactions-- where forces between entities are asymmetric-- govern a wide range of nonequilibrium phenomena, yet their role in structural transitions in living and active systems remains elusive. Here, we demonstrate a…
We present an efficient \textit{ab initio} algorithm for quantum dynamics simulations of interacting systems that is based on the conditional decomposition of the many-body wavefunction [Phys. Rev. Lett. 113, 083003 (2014)]. Starting with…
Collisions of atoms and molecules with metal surfaces create electronic excitations in the metal, leading to nonadiabatic energy dissipation, inelastic scattering, and sticking. Mixed quantum-classical molecular dynamics simulation methods,…
We consider a fully quadratic vibronic model Hamiltonian for studying photoinduced electronic transitions through conical intersections. Using a second order perturbative approximation for diabatic couplings we derive an analytical…
We investigate the nonequilibrium dynamics of interacting bosons in a two-leg ring ladder pierced by an artificial magnetic flux, where the particles are initially localized in the central sites of both rings, and the ac-driven local energy…
We present the theory and implementation of a highly efficient relativistic third-order algebraic diagrammatic construction [ADC(3)] method based on a four-component (4c) Dirac-Coulomb (DC) Hamiltonian for the calculation of ionization…
A novel quantum dynamical method to simulate vibronic reaction dynamics in molecules at metal surfaces is proposed. The method is based on the hierarchical quantum master equation approach and uses a discrete variable representation of the…
We study SU(2) gluodynamics at finite temperature near the deconfining phase transition. We create the lattice ensembles using the tadpole improved Luscher-Weisz action. The overlap Dirac operator is used to determine the following three…
We present an approximate semiclassical (SC) framework for mixed quantized dynamics in Wigner phase space in a two-part series. In the first article, we introduced the Adiabatic Hybrid Wigner Dynamics (AHWD) method that allows for a few…
Quantum computation is an attractive front for many problems that are intractable for computers today. One such problem is nonadiabatic quantum molecular dynamics, where quantized internal states coupling to parameterized modes result in a…