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The probability of non-radiative transitions in photochemical dynamics is determined by the derivative couplings, the couplings between different electronic states through the nuclear degrees of freedom. Efficient and accurate evaluation of…
This paper presents a hybridized formulation for the weak Galerkin mixed finite element method (WG-MFEM) which was introduced and analyzed for second order elliptic equations. The WG-MFEM method was designed by using discontinuous piecewise…
We present an investigation into data selection methods for the efficient sampling of configuration space as applied to the development of inter-atomic potentials for scale bridging in molecular dynamics (MD) simulations. This investigation…
It is increasingly realized that taking stochastic effects into account is important in order to study biological cells. However, the corresponding mathematical formulation, the chemical master equation (CME), suffers from the curse of…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
In this paper we propose a fast optimization algorithm for approximately minimizing convex quadratic functions over the intersection of affine and separable constraints (i.e., the Cartesian product of possibly nonconvex real sets). This…
This paper presents a topology optimization approach to design 2D contact-aided compliant mechanisms (CCMs) that can trace the desired output paths with more than one kink while experiencing self and/or external contacts. Such CCMs can be…
We investigate the electronic structure of methanimine (CH2NH) and water (H2O) molecules in an effort to locate conical intersections (CIs) using variational quantum algorithms. Our approach implements and compares a range of hybrid…
We study the cross-entropy method (CEM) for the non-convex optimization of a continuous and parameterized objective function and introduce a differentiable variant that enables us to differentiate the output of CEM with respect to the…
Construction and diagonalization of the Hamiltonian matrix is the rate-limiting step in most low-energy electron -- molecule collision calculations. Tennyson (J Phys B, 29 (1996) 1817) implemented a novel algorithm for Hamiltonian…
We propose a minimal model Hamiltonian for the electronic structure of a monomethine dye, in order to describe the photoisomerization of such dyes. The model describes interactions between three diabatic electronic states, each of which can…
Accurate computation of non-covalent, intermolecular interaction energies is important to understand various chemical phenomena, and quantum computers are anticipated to accelerate it. Although the state-of-the-art quantum computers are…
We introduce a computational method for global optimization of structure and ordering in atomic systems. The method relies on interpolation between chemical elements, which is incorporated in a machine learning structural fingerprint. The…
The recently developed Doubles Connected Moments (DCM) expansion offers a tractable approach for computing correlation energy, exhibiting an noniterative O(N^6) scaling with system size N. Benchmark calculations on a set of molecules…
The minimum energy path (MEP) describes the mechanism of reaction, and the energy barrier along the path can be used to calculate the reaction rate in thermal systems. The nudged elastic band (NEB) method is one of the most commonly used…
In this work, we employ the Constraint Energy Minimizing Generalized Multiscale Finite Element Method (CEM-GMsFEM) to solve the problem of linear heterogeneous poroelasticity with coefficients of high contrast. The proposed method makes use…
This paper studies cross-domain lossy compression through the lens of minimum entropy coupling (MEC) with rate and classification constraints. In this setting, an encoder observes samples from a degraded source domain, while the decoder is…
An accurate description of electron correlation is one of the most challenging problems in quantum chemistry. The exact electron correlation can be obtained by means of full configuration interaction (FCI). A simple strategy for…
Coulomb explosion imaging (CEI) is a powerful technique for capturing the real-time motion of individual atoms during ultrafast photochemical reactions. CEI generates high-dimensional data with naturally embedded correlations that allow…
This paper proposes a novel approach to integrate optimal control of perimeter intersections (i.e. to minimize local delay) into the perimeter control scheme (i.e. to optimize traffic performance at the network level). This is a complex…