Related papers: Efficient time-dependent vibrational coupled clust…
Ultrafast real-time dynamics are critical for understanding a broad range of physical processes. Real-time time-dependent density functional theory (rt-TDDFT) has emerged as a powerful computational tool for simulating these dynamics,…
An approximate approach to quantum vibrational dynamics, "Brownian Chain Molecular Dynamics (BCMD)", is proposed to alleviate the chain resonance and curvature problems in the imaginary time-based path integral (PI) simulation. Here the…
The variational quantum eigensolver (VQE) algorithm combines the ability of quantum computers to efficiently compute expectation values with a classical optimization routine in order to approximate ground state energies of quantum systems.…
Recently, there has been growing interest in simulating time-dependent Hamiltonians using quantum algorithms, driven by diverse applications, such as quantum adiabatic computing. While techniques for simulating time-independent Hamiltonian…
Achieving chemical accuracy for strongly correlated molecules is a defining milestone for first-generation, fault-tolerant quantum computers, yet the factorial growth of three, four, and six-index tensor contractions in coupled-cluster…
The VB-QMC method is presented in this chapter. It consists of using in quantum Monte Carlo (QMC) approaches with a wave function expressed as a usually short expansion of classical Valence-Bond (VB) structures supplemented by a Jastrow…
Lithium-ion batteries exhibit nonlinear voltage dynamics across varying operating conditions and aging states, making accurate modeling essential for estimation, control, and health monitoring. This work compares two data-driven frameworks…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
We review time-dependent multiconfiguration self-consistent-field (TD-MCSCF) method and time-dependent optimized coupled-cluster (TD-OCC) method for first-principles simulations of high-field phenomena such as tunneling ionization and…
Simulating molecules using the Variational Quantum Eigensolver method is one of the promising applications for NISQ-era quantum computers. Designing an efficient ansatz to represent the electronic wave function is crucial in such…
Accurate wave-function descriptions of pristine and defected solids remain challenging due to the simultaneous presence of finite-size, basis-set, and correlation errors. While embedding techniques alleviate finite-size effects and…
Many stochastic processes in the physical and biological sciences can be modelled as Brownian dynamics with multiplicative noise. However, numerical integrators for these processes can lose accuracy or even fail to converge when the…
Turbulent diffuse molecular clouds can exhibit complicated morphologies caused by the interactions among radiation, chemistry, fluids, and fields. We performed full 3D simulations for turbulent diffuse molecular interstellar media,…
We compare a newly developed hybrid simulation method which combines classical molecular dynamics (MD) and computational fluid dynamics (CFD) to a simulation consisting only of molecular dynamics. The hybrid code is composed of three…
Several methods are available to compute the anharmonicity in semi-rigid molecules. However, such methods are not routinely employed yet because of their large computational cost, especially for large molecules. The potential energy surface…
Simulations of laser-induced electron dynamics in a molecular system are performed using time-dependent (TD) equation-of-motion (EOM) coupled-cluster (CC) theory. The target system has been chosen to highlight potential shortcomings of…
Relaxation of few-body quantum systems can strongly depend on the initial state when the system's semiclassical phase space is mixed, i.e., regions of chaotic motion coexist with regular islands. In recent years, there has been much effort…
Motivated by high-throughput single-cell cytometry data with applications to vaccine development and immunological research, we consider statistical clustering in large-scale data that contain multiple rare clusters. We propose a new…
Hamiltonian dynamics can be used to produce distant proposals for the Metropolis algorithm, thereby avoiding the slow exploration of the state space that results from the diffusive behaviour of simple random-walk proposals. Though…
Coupled Lindblad pseudomode theory is a promising approach for simulating non-Markovian quantum dynamics on both classical and quantum platforms, with dynamics that can be realized as a quantum channel. We provide theoretical evidence that…