Related papers: Vibrational heat-bath configuration interaction wi…
We have devised a variational sinc collocation method (VSCM) which can be used to obtain accurate numerical solutions to many strong-coupling problems. Sinc functions with an optimal grid spacing are used to solve the linear and non-linear…
To model the propagation of large water waves and associated loads applied to offshore structures, scientists and engineers have a need of fast and accurate models. A wide range of models have been developped in order to predict wave-fields…
Inspired by our earlier semi-stochastic work aimed at converging high-level coupled-cluster (CC) energetics [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017); J. Chem. Phys. 154, 124103 (2021)], we propose a novel…
We present a wavefunction methodology to account for finite temperature initial conditions in the quantum Rabi model. The approach is based on the Davydov-Ansatz together with a statistical sampling of the canonical harmonic oscillator…
Quantum spin systems may offer the first opportunities for beyond-classical quantum computations of scientific interest. While general quantum simulation algorithms likely require error-corrected qubits, there may be applications of…
In this paper we use computer simulations to examine point defects in systems of "soft" colloidal particles including Hertzian spheres, and star polymers. We use Monte Carlo simulations to determine the deformation of the different crystals…
Harmonic balance (HB) is a popular Fourier-Galerkin method used in the analysis of nonlinear vibration problems where dynamical systems are subjected to periodic forcing. We adapt HB to find the periodic steady-state response of nonlinear…
Quantum computing with discrete variable (DV, qubit) hardware is approaching the large scales necessary for computations beyond the reach of classical computers. However, important use cases such as quantum simulations of physical models…
In single-reference coupled-cluster (CC) methods, one has to solve a set of non-linear polynomial equations in order to determine the so-called amplitudes which are then used to compute the energy and other properties. Although it is of…
In this paper, we present novel identification strategies to develop a unified framework for vortex-induced vibration (VIV) prediction based on the general semi-empirical wake oscillator. Greybox nonlinear system identification method…
A systematic method for determining correlated wavefunctions of extended systems in the ground and excited states is presented. It allows to fully exploit the power of quantum-chemical programs designed for correlation calculations of…
Quantum-selected configuration interaction (QSCI) has emerged as a feasible approach for approximating electronic ground states on noisy quantum devices toward large-system demonstrations. In QSCI, Slater determinants are sampled from a…
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…
We present a versatile perturbative calculation scheme to determine the mobility matrix for two and more particles in a low Reynolds number fluid with spatially variant viscosity. Assuming an asymptotic non-constant viscosity perturbation…
Understanding the dynamics of dissipative quantum systems, particularly beyond the weak coupling approximation, is central to various quantum applications. While numerically exact methods provide accurate solutions, they often lack the…
The exponential scaling of complete active space (CAS) and full configuration interaction (CI) calculations limits the ability of quantum chemists to simulate the electronic structures of strongly correlated systems. Herein, we present…
Dynamical Mean Field Theory (DMFT) is one of the powerful computational approaches to study electron correlation effects in solid-state materials and molecules. Its practical applicability is, however, limited by the quantity of numerical…
We introduce an algorithm that can be used to perform stochastic perturbation theory (sPT) to correct any non-linearly parametrized wavefunction that can be optimized using orbital space Variational Monte Carlo (VMC). Although the…
We consider two types of strongly disordered one-dimensional Hamiltonian systems coupled to baths (energy or particle reservoirs) at the boundaries: strongly disordered quantum spin chains and disordered classical harmonic oscillators.…
Selected configuration interaction (SCI) methods are currently enjoying a resurgence due to several recent developments which improve either the overall computational efficiency or the compactness of the resulting SCI vector. These recent…