Related papers: Path-Integral Isomorphic Hamiltonian for Including…
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…
Path integral Monte Carlo approach is used to study the coupled quantum dynamics of the electron and nuclei in hydrogen molecule ion. The coupling effects are demonstrated by comparing differences in adiabatic Born--Oppenheimer and…
We extend the Mixed Quantum-Classical Initial Value Representation (MQC-IVR), a semiclassical method for computing real-time correlation functions, to electronically nonadiabatic systems using the Meyer-Miller-Stock-Thoss (MMST) Hamiltonian…
Quantum information platforms enable analog quantum simulations, such as quantum annealing, offering a promising route to solving complex combinatorial optimization problems. Here, we propose a quantum information architecture based on…
It is possible to simulate the dynamics of a single spin-$1/2$ ($\mathsf{PT~}$ symmetric) system by conveniently embedding it into a subspace of a larger Hilbert space with unitary dynamics. Our goal is to formulate a many body…
A novel mixed quantum-classical approach to simulating nonadiabatic dynamics of molecules at metal surfaces is presented. The method combines the numerically exact hierarchical equations of motion approach for the quantum electronic degrees…
The many-body nature of nuclear physics problems poses significant computational challenges. These challenges become even more pronounced when studying the resonance states of nuclear systems, which are governed by the non-Hermitian…
We present an accelerated ``on-the-fly'' coupled-cluster path-integral molecular dynamics (PIMD) method for finite-temperature simulations in which electron correlation and nuclear quantum effects are treated simultaneously. The approach is…
The goal of the present account is to review our efforts to obtain and apply a ``collective'' Hamiltonian for a few, approximately decoupled, adiabatic degrees of freedom, starting from a Hamiltonian system with more or many more degrees of…
High control in the preparation and manipulation of states is an experimental and theoretical important task in many quantum protocols. Shortcuts to adiabaticity methods allow to obtain desirable states of a adiabatic dynamics but in short…
We have studied the path integral solution of a system of particle moving in certain class of non-central potential without using Kustannheimo-Stiefel transformation. The Hamiltonian of the system has been converted to a separable…
In this work, we present a new diagrammatic method for computing the effective Hamiltonian of driven nonlinear oscillators. At the heart of our method is a self-consistent perturbation expansion developed in phase space, which establishes a…
The one-dimensional Ising model with its connections to several physical concepts plays a vital role in comprehension of several principles, phenomena and numerical methods. The Hamiltonian of a coupled one-dimensional dissipative spin…
The simulation of non-Markovian quantum dynamics plays an important role in the understanding of charge and exciton dynamics in the condensed phase environment, and yet it remains computationally expensive on classical computers. We have…
We discuss nuclear dynamics at molecule-metal interfaces including non-equilibrium molecular junctions. Starting from the many-body states (pseudoparticle) formulation of the molecule-metal system in the molecular vibronic basis, we…
Dirac particle represents a fundamental constituent of our nature. Simulation of Dirac particle dynamics by a controllable quantum system using quantum walks will allow us to investigate the non-classical nature of dynamics in its discrete…
We propose explicit symplectic integrators of molecular dynamics (MD) algorithms for rigid-body molecules in the canonical and isothermal-isobaric ensembles. We also present a symplectic algorithm in the constant normal pressure and lateral…
Shape/phase transitions in atomic nuclei have first been discovered in the framework of the Interacting Boson Approximation (IBA) model. Critical point symmetries appropriate for nuclei at the transition points have been introduced as…
We consider a periodically driven system where the high-frequency driving protocol consists of a sequence of potentials switched on and off at different instants within a period. We explore the possibility of introducing an adiabatic…
Quantum annealing (QA) is a promising approach for not only solving combinatorial optimization problems but also simulating quantum many-body systems such as those in condensed matter physics. However, non-adiabatic transitions constitute a…