Related papers: QM/MM methods for crystalline defects. Part 2: Con…
We formulate a new atomistic/continuum (a/c) coupling scheme that employs the boundary element method (BEM) to obtain an improved far-field boundary condition. We establish sharp error bounds in a 2D model problem for a point defect…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
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…
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…
We extend the Quantum Memory Matrix (QMM) framework, originally developed to reconcile quantum mechanics and general relativity by treating space-time as a dynamic information reservoir, to incorporate the full suite of Standard Model gauge…
Quantum Monte Carlo (QMC) is a powerful method to calculate accurate energies and forces for molecular systems. In this work, we demonstrate how we can obtain accurate QMC forces for the fluxional ethanol molecule at room temperature by…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
The quantum dynamics of electron-nuclear systems is analyzed from the perspective of the exact factorization of the wavefunction, with the aim of defining gauge invariant equations of motion for both the nuclei and the electrons. For pure…
Two-sample tests have been extensively employed in various scientific fields and machine learning such as evaluation on the effectiveness of drugs and A/B testing on different marketing strategies to discriminate whether two sets of samples…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
This paper aims at reproducing quantum mechanical (QM) spin and spin entanglement results using a realist, stochastic, and local approach, without the standard QM mathematical formulation. The concrete model proposed includes the…
Classical atomistic simulations based on interatomic potentials resolve lattice instabilities, defect nucleation, and microstructure evolution with high fidelity, but their accessible system sizes remain far below those required for…
Atomistic/continuum coupling method is a class of multiscale computational method for the efficient simulation of crystalline defects. The recently developed blended ghost force correction (BGFC) method combines the efficiency of blending…
How can we perform a metrological task if only limited control over a quantum system is given? Here, we present systematic methods for conducting nonlinear quantum metrology in scenarios lacking a common reference frame. Our approach…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
Quantum impurity models describe an atom or molecule embedded in a host material with which it can exchange electrons. They are basic to nanoscience as representations of quantum dots and molecular conductors and play an increasingly…
Solving large-scale nonlinear minimization problems is computationally demanding. Nonlinear multilevel minimization (NMM) methods explore the structure of the underlying minimization problem to solve such problems in a computationally…
The accurate computation of properties of large molecular systems is classically infeasible and is one of the applications in which it is hoped that quantum computers will demonstrate an advantage over classical devices. However, due to the…
Zero- and two-dimensional crystal defects form in open statistical ensembles, such as the grand canonical, that are usually inaccessible with conventional simulation techniques. This longstanding challenge is overcome with a new Hamiltonian…
Correlated many-fermion systems emerge in a broad range of phenomena in warm dense matter, plasmonics, and ultracold atoms. Quantum hydrodynamics (QHD) complements common first-principles methods for many-fermion systems and enables…