Related papers: Spin-mapping approach for nonadiabatic molecular d…
In recent decades the field of quantum computation has seen remarkable development. While much progress has been made toward the realization of a fully digital, scalable, and fault tolerant quantum computer, there are still many essential…
A large, or even infinite, local Hilbert space dimension poses a significant computational challenge for simulating quantum systems. In this work, we present a matrix product state (MPS)-based method for simulating one-dimensional quantum…
Recently, the technique of counterdiabatic driving, which provides an effective strategy for accelerating adiabatic quantum evolution, has been widely applied in the preparation of many-body quantum states. In this work, we propose a…
We propose a hybrid quantum-classical method to investigate the equilibrium physics and the dynamics of strongly correlated fermionic models with spin-based quantum processors. Our proposal avoids the usual pitfalls of fermion-to-spin…
We present a new formulation of the correlated electron-ion dynamics (CEID) scheme, which systematically improves Ehrenfest dynamics by including quantum fluctuations around the mean-field atomic trajectories. We show that the method can…
We provide a detailed comparison between the dynamics of high-temperature spatiotemporal correlation functions in quantum and classical spin models. In the quantum case, our large-scale numerics are based on the concept of quantum…
The violation of detailed balance poses a serious problem for the majority of current quasiclassical methods for simulating nonadiabatic dynamics. In order to analyze the severity of the problem, we predict the long-time limits of the…
Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as…
Simulating the molecular dynamics (MD) using classical or semi-classical trajectories provides important details for the understanding of many chemical reactions, protein folding, drug design, and solvation effects. MD simulations using…
Modeling many-body quantum systems with strong interactions is one of the core challenges of modern physics. A range of methods has been developed to approach this task, each with its own idiosyncrasies, approximations, and realm of…
We present an approximation scheme based on selective Hilbert space truncation for characterizing non-thermal states of magnetic systems beyond spin-wave theory. We study applications to states that are inaccessible through linear spin-wave…
We present a universal quantum Monte Carlo algorithm for simulating arbitrary high-spin (spin greater than 1/2) Hamiltonians, based on the recently developed permutation matrix representation (PMR) framework. Our approach extends a…
Here we show how, in the ultra-strongly-coupled spin-boson model, apparently unphysical "Matsubara modes" are required not only to regulate detailed balance, but also to arrive at a correct and physical description of the non-perturbative…
The dynamics of a central spin-1/2 in presence of a local magnetic field and a bath of N spin-1/2 particles is studied in the thermodynamic limit. The interaction between the spins is Heisenberg XY type and the bath is considered to be a…
We study the dynamics of a two-level system described by a slowly varying Hamiltonian and weakly coupled to the Ohmic environment. We follow the Bloch--Redfield perturbative approach to include the effect of the environment on qubit…
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…
Using concepts of geometric orthogonality and linear independence, we logically deduce the form of the Pauli spin matrices and the relationships between the three spatially orthogonal basis sets of the spin-1/2 system. Rather than a…
We explore nonadiabatic quantum phase transitions in an Ising spin chain with a linearly time-dependent transverse field and two different spins per unit cell. Such a spin system passes through critical points with gapless excitations,…
We present a theory of magnetotransport through an electronic orbital, where the electron spin interacts with a (sufficiently) large external spin via an exchange interaction. Using a semiclassical approximation, we derive a set of…
Reformulating hyperdynamics without using a transition state theory (TST) dividing surface makes it possible to accelerate conventional molecular dynamics (MD) simulation using a broader range of bias potentials. A new scheme to calculate…