相关论文: Enhancing the Accuracy of Density Functional Tight…
X-ray Thomson scattering (XRTS) constitutes an essential technique for diagnosing material properties under extreme conditions, such as high pressures and intense laser heating. Time-dependent density functional theory (TDDFT) is one of the…
We consider simulating quantum systems on digital quantum computers. We show that the performance of quantum simulation can be improved by simultaneously exploiting commutativity of the target Hamiltonian, sparsity of interactions, and…
We introduce a method to efficiently study the dynamical properties of many-body localized systems in the regime of strong disorder and weak interactions. Our method reproduces qualitatively and quantitatively the real-time evolution with a…
The strength of DMRG lies in its treatment of identical sites that are energetically degenerate and spatially similar. However, this becomes a drawback when applied to quantum chemistry calculations for large systems, as entangled orbitals…
Digital quantum simulation uses the capabilities of quantum computers to determine the dynamics of quantum systems, which are beyond the computability of modern classical computers. A notoriously challenging task in this field is the…
We present a new set of three-body interaction models based on the Bruch-McGee (BM) potential that are suitable for the study of the energy, structural and elastic properties of solid 4He at high pressure. Our ab initio three-body…
We study the nonequilibrium quench dynamics of a mixed Sachdev-Ye-Kitaev model, with competing two bodies random interactions leading to maximally chaotic Non-Fermi Liquid dynamics and a single body term which dominates at low temperatures…
Bayesian experimental design is a technique that allows to efficiently select measurements to characterize a physical system by maximizing the expected information gain. Recent developments in deep neural networks and normalizing flows…
Time-resolved photoemission spectroscopy provides a unique and direct way to explore the real-time nonequilibrium dynamics of electrons and holes. The formal theory of the spectral function evolution requires inclusion of electronic…
Basic problems of the semiclassical microscopic modelling of strongly interactingsystems are discussed within the framework of Quantum Molecular Dynamics (QMD). This model allows to study the influence of several types of nucleonic…
Quantum many-body methods provide a systematic route to computing electronic properties of molecules and materials, but high computational costs restrict their use in large-scale applications. Due to the complexity in many-electron…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…
Quantum simulation is one of the most promising scientific applications of quantum computers. Due to decoherence and noise in current devices, it is however challenging to perform digital quantum simulation in a regime that is intractable…
Accurate solutions to the electronic Schr\"odinger equation can provide valuable insight for electron interactions within molecular systems, accelerating the molecular design and discovery processes in many different applications. However,…
Predictive models of thermodynamic properties of mixtures are paramount in chemical engineering and chemistry. Classical thermodynamic models are successful in generalizing over (continuous) conditions like temperature and concentration. On…
In this work, the Immersed Boundary Method (IBM) with feedback forcing introduced by Goldstein et al. (1993) and often referred in the literature as the Virtual Boundary Method (VBM), is addressed. The VBM has been extensively applied both…
Proposals for near-term experiments in quantum chemistry on quantum computers leverage the ability to target a subset of degrees of freedom containing the essential quantum behavior, sometimes called the active space. This approximation…
The accurate description of the structural and thermodynamic properties of ferroelectrics has been one of the most remarkable achievements of Density Functional Theory (DFT). However, running large simulation cells with DFT is…
Computing finite temperature properties of a quantum many-body system is key to describing a broad range of correlated quantum many-body physics from quantum chemistry and condensed matter to thermal quantum field theories. Quantum…
The Hubbard model is one of the primary models for understanding the essential many-body physics in condensed matter systems such as Mott insulators and cuprate high-Tc superconductors. Recent advances in atomically precise fabrication in…