Related papers: Path-Integral Isomorphic Hamiltonian for Including…
A first principles quantum formalism to describe the non-adiabatic dynamics of electrons and nuclei based on a second quantization representation (SQR) of the electronic motion combined with the usual representation of the nuclear…
This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular architecture and high-throughput capabilities, the…
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient…
We discuss the short-time perturbative expansion of the linear entropy for finite-dimensional quantum systems whose dynamics can be effectively described by a non-Hermitian Hamiltonian. We derive a timescale for the degree of mixedness for…
The goal of this contribution is to introduce the Hamiltonian formalism of theoretical mechanics for analysing motion in generic linear and non-linear dynamical systems, including particle accelerators. This framework allows the derivation…
Parity-time ($PT$)-symmetric Hamiltonians exhibit non-unitary dynamical evolution while maintaining real spectra, and offer unique approaches to quantum sensing and entanglement generation. Here we present a method for simulating the…
Classical simulation of real-space quantum dynamics is challenging due to the exponential scaling of computational cost with system dimensions. Quantum computer offers the potential to simulate quantum dynamics with polynomial complexity;…
The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhead due to the need of simulating multiple replicas of the…
We show that a novel, general phase space mapping Hamiltonian for nonadiabatic systems, which is reminiscent of the renowned Meyer-Miller mapping Hamiltonian, involves a commutator variable matrix rather than the conventional…
Non-Hermitian quantum systems have recently attracted considerable attention due to their exotic properties. Though many experimental realizations of non-Hermitian systems have been reported, the non-Hermiticity usually resorts to the…
A geometric approach to general quantum statistical systems (including the harmonic oscillator) is presented. It is applied to Casimir energy and the dissipative system with friction. We regard the (N+1)-dimensional Euclidean {\it…
Mixed quantum-classical mechanics descriptions are critical to modeling coupled electron-nuclear dynamics, i.e. non-adiabatic molecular dynamics, relevant to photochemical and photophysical processes. We argue that, for polyatomic…
Consistent dynamics which couples classical and quantum degrees of freedom exists. This dynamics is linear in the hybrid state, completely positive and trace preserving. Starting from completely positive classical-quantum master equations,…
Adiabatic elimination is a standard tool in quantum optics, which produces an effective Hamiltonian for a relevant subspace of states, incorporating effects of its coupling to states with much higher unperturbed energy. It shares with…
An accurate treatment of the structures and dynamics that lead to enhanced chemical reactivity in enzymes requires explicit treatment of both electronic and nuclear quantum effects. The former can be captured in ab initio molecular dynamics…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
Choosing an appropriate representation of the molecular Hamiltonian is one of the challenges faced by simulations of the nonadiabatic quantum dynamics around a conical intersection. The adiabatic, exact quasidiabatic, and strictly diabatic…
We present a quantum algorithm for simulating rovibrational Hamiltonians on fault-tolerant quantum computers. The method integrates exact curvilinear kinetic energy operators and general-form potential energy surfaces expressed in a hybrid…
We consider Feynman's path integral approach to quantum mechanics with a noncommutativity in position and momentum sectors of the phase space. We show that a quantum-mechanical system with this kind of noncommutativity is equivalent to the…
Inspired by new trends in atomtronics, cold atoms devices and Bose-Einstein condensate dynamics, we apply a general technique of N=4 extended Supersymmetric Quantum Mechanics to isospectral Hamiltonians with triple-well potentials, i.e.…