Related papers: MCTDH-X: The multiconfigurational time-dependent H…
The accurate computational determination of chemical, materials, biological, and atmospheric properties has critical impact on a wide range of health and environmental problems, but is deeply limited by the computational scaling of…
A common approach to modeling dispersion interactions and overcoming the inaccurate description of long-range correlation effects in electronic structure calculations is the use of pairwise-additive potentials, as in the…
We present an arbitrarily high-order, conditionally stable, partitioned spectral deferred correction (SDC) method for solving multiphysics problems using a sequence of pre-existing single-physics solvers. This method extends the work in [1,…
In this study, a variety of methods are tested and compared for the numerical solution of the Schr\"odinger equation for few-body systems with explicitely time-dependent Hamiltonians, with the aim to find the optimal one. The configuration…
Accurate exchange-correlation (XC) potentials are essential for density functional theory, yet reliable approximations remain challenging for strongly correlated systems. In this work, we present a quantum algorithmic framework to determine…
We derive a novel lattice Hamiltonian, the \emph{Molecular Hubbard Hamiltonian} (MHH), which describes the essential many body physics of closed-shell ultracold heteronuclear molecules in their absolute ground state in a…
Many chemical systems cannot be described by quantum chemistry methods based on a singlereference wave function. Accurate predictions of energetic and spectroscopic properties require a delicate balance between describing the most important…
A self-contained pedagogical introduction to the functional Schr\"{o}dinger picture method of many-body theory is given at a level suitable for graduate students and also for many-body physicists who have not been exposed to the functional…
Variational quantum algorithms have emerged as a powerful tool for harnessing the potential of near-term quantum devices to address complex challenges across quantum science and technology. Yet, the robust and scalable quantification of…
Accurate electronic structure calculations might be one of the most anticipated applications of quantum computing.The recent landscape of quantum simulations within the Hartree-Fock approximation raises the prospect of substantial theory…
We developed a general theoretical approach and a user-ready computer code that permit to study the dynamics of collisional energy transfer and ro-vibrational energy exchange in complex molecule-molecule collisions. The method is a mixture…
Quantum chemistry and condensed matter physics are among the most promising applications of quantum computers. Further, estimating properties of a material is crucial to evaluate its industrial applications. To investigate charge…
Understanding and characterising quantum many-body dynamics remains a significant challenge due to both the exponential complexity required to represent quantum many-body Hamiltonians, and the need to accurately track states in time under…
Computing excited states of many-body quantum Hamiltonians is a fundamental challenge in computational physics and chemistry, with state-of-the-art methods broadly classified into variational (critical point search) and linear response…
The growing interest in using x-ray spectroscopy for refined materials characterization calls for accurate electronic-structure theory to interpret x-ray near-edge fine structure. In this work, we propose an efficient and unified framework…
The ab-initio many-body method suggested in the preceding paper is applied to the 3d transition metals Fe, Co, Ni, and Cu. We use a linearized muffin-tin orbital calculation to determine Bloch functions for the Hartree one-particle…
This paper proposes a new multiple-scattering frequency-time hybrid (FTH-MS) integral equation solver for problems of wave scattering by obstacles in two dimensional space, including interior problems in closed cavities and problems…
The out-of-equilibrium quantum dynamics of a Bose gas trapped in an asymmetric double well and interacting with a finite-range interaction has been studied in real space by solving the time-dependent many-body Schr\"odinger equation…
Here we study the dynamics of many-body quantum systems using time dependent quantum Monte Carlo method where the evolution is described by ensembles of particles and guide waves. The exponential-time scaling inherent to the quantum…
We introduce a method to simulate open quantum many-body dynamics by combining time-dependent variational Monte Carlo (tVMC) with quantum trajectory techniques. Our approach unravels the Lindblad master equation into an ensemble of…