Related papers: An efficient electrostatic embedding QM/MM method …
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
We develop and analyze a framework for consistent QM/MM (quantum/classic) hybrid models of crystalline defects, which admits general atomistic interactions including traditional off-the-shell interatomic potentials as well as state of art…
One bottleneck of quantum Monte Carlo (QMC) simulation of strongly correlated electron systems lies at the scaling relation of computational complexity with respect to the system sizes. For generic lattice models of interacting fermions,…
Learning on small data is a challenge frequently encountered in many real-world applications. In this work we study how effective quantum ensemble models are when trained on small data problems in healthcare and life sciences. We…
A novel smooth immersed boundary method (IBM) based on a direct-forcing formulation is proposed to simulate incompressible dense particle-laden flows. This IBM relies on a regularization of the transfer function between the Eulerian grid…
Determining ground state energies of quantum systems by hybrid classical/quantum methods has emerged as a promising candidate application for near-term quantum computational resources. Short of large-scale fault-tolerant quantum computers,…
We propose an efficient algorithm for the evaluation of the potential and its gradient of gravitational/electrostatic $N$-body systems, which we call particle mesh multipole method (PMMM or PM$^3$). PMMM can be understood both as an…
The introduction of the infinite boundary terms and the pairwise interactions [J. Chem. Theory Comput., 10, 5254, (2014)] enables a physically intuitive approach for deriving electrostatic energy and pressure for both neutral and…
In this paper, a hybrid quasi-static atomistic simulation method at finite temperature is developed, which combines the advantages of MD for thermal equilibrium and atomic-scale finite element method (AFEM) for efficient equilibration. Some…
Simulating correlated materials on present-day quantum hardware remains challenging due to limited quantum resources. Quantum embedding methods offer a promising route by reducing computational complexity through the mapping of bulk systems…
Quantum state tomography (QST) is the gold standard technique for obtaining an estimate for the state of small quantum systems in the laboratory. Its application to systems with more than a few constituents (e.g. particles) soon becomes…
The idea of using fragment embedding to circumvent the high computational scaling of accurate electronic structure methods while retaining high accuracy has been a long-standing goal for quantum chemists. Traditional fragment embedding…
The projection-based quantum embedding method is applied to electronically excited states of valence, Rydberg, and charge-transfer character, valence- and core-ionized states, as well as bound and temporary radical anions. We embed…
We propose a boundary element method for the accurate solution of the cell-by-cell bidomain model of electrophysiology. The cell-by-cell model, also called Extracellular-Membrane-Intracellular (EMI) model, is a system of reaction-diffusion…
One of the primary challenges in quantum chemistry is the accurate modeling of strong electron correlation. While multireference methods effectively capture such correlation, their steep scaling with system size prohibits their application…
Moment based methods have produced efficient multiscale quantization algorithms for solving singular perturbation/strong coupling problems. One of these, the Eigenvalue Moment Method (EMM), developed by Handy et al (Phys. Rev. Lett.{\bf…
The complexity of biological systems and processes, spanning molecular to macroscopic scales, necessitates the use of multiscale simulations to get a comprehensive understanding. Quantum mechanics/molecular mechanics (QM/MM) molecular…
We present a new empirical pseudopotential (EPM) calculation approach to simulate the million atom nanostructured semiconductor devices under potential bias using the periodic boundary conditions. To treat the non-equilibrium condition,…
Despite significant theoretical efforts devoted to studying the interaction between quantized light modes and matter, the so-called ultra-strong coupling regime still presents significant challenges for theoretical treatments and prevents…
Embedded random matrix ensembles are generic models for describing statistical properties of finite isolated interacting quantum many-particle systems. For the simplest spinless systems, with say $m$ particles in $N$ single particle states…