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Accurate and efficient simulation of nonadiabatic dynamics is highly desirable for understanding charge and energy transfer in complex systems. A key criterion for obtaining an accurate method is conservation of the Quantum Boltzmann…
A new methodology of simulating nonadiabatic dynamics using frozen-width Gaussian wavepackets within the moving crude adiabatic representation with the on-the-fly evaluation of electronic structure is presented. The main feature of the new…
Amplification of a single spin state using nuclear magnetic resonance (NMR) techniques in a rotating frame is considered. The main aim is to investigate the efficient of various schemes for quantum detection. Results of numerical simulation…
Multi-color Stochastic Rotation Dynamics (SRDmc) has been introduced by Inoue et al. as a particle based simulation method to study the flow of emulsion droplets in non-wetting microchannels. In this work, we extend the multi-color method…
The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynamic evolution of electronic polarizability, requiring the use…
Non-adiabatic dynamics at molecule-metal interfaces govern diverse and technologically important phenomena, from heterogeneous catalysis to dye-sensitized solar energy conversion and charge transport across molecular junctions. Realistic…
We present a new experimental investigation of the NMR free induction decay (FID) in a lattice of spin-1/2 nuclei in a strong Zeeman field. Following a pi/2 pulse, evolution under the secular dipolar Hamiltonian preserves coherence number…
We propose a variational symplectic numerical method for the time integration of dynamical systems issued from the least action principle. We assume a quadratic internal interpolation of the state between two time steps and we approximate…
We present a spin-dependent extension of the non-orthogonal generalized Wannier function (NGWF) formalism within the framework of linear-scaling density functional theory (LS-DFT) as implemented in the ONETEP code. In traditional LS-DFT…
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…
We simulate the dissipative dynamics of a mesoscopic system of long-range interacting particles which can be mapped into non-Hermitian spin models with a $\mathcal{PT}$ symmetry. We find rich $\mathcal{PT}$-phase diagrams with…
We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods or novel neural network and machine…
We propose a new approach to the measurement of a single spin state, based on nuclear magnetic resonance (NMR) techniques and inspired by the coherent control over many-body systems envisaged by Quantum Information Processing (QIP). A…
Spin plays a fundamental role in understanding electronic structure, yet many real-space wavefunction methods fail to adequately consider it. We introduce the Spin-Adapted Antisymmetrization Method (SAAM), a general procedure that enforces…
We develop a semi-classical method to simulate the motion of atoms in a dissipative optical lattice. Our method treats the internal states of the atom quantum mechanically, including all nonadiabatic couplings, while position and momentum…
Neural-based motion planning methods have achieved remarkable progress for robotic manipulators, yet a fundamental challenge lies in simultaneously accounting for both the robot's physical shape and the surrounding environment when…
Ring polymers are prevalent in natural and engineered systems, including circular bacterial DNA, crown ethers for cation chelation, and mechanical nanoswitches. The morphology and dynamics of ring polymers are governed by the chemistry and…
A decision process in which rewards depend on history rather than merely on the current state is called a decision process with non-Markovian rewards (NMRDP). In decision-theoretic planning, where many desirable behaviours are more…
Non-Hermiticity has widespread applications in quantum physics. It brings about distinct topological phases without Hermitian counterparts, and gives rise to the fundamental challenge of phase classification from both theoretical and…
We present a fermionic description of non-equilibrium multi-level systems. Our approach uses the Keldysh path integral formalism and allows us to take into account periodic drives, as well as dissipative channels. The technique is based on…