Related papers: High-performance linear-scaling electronic structu…
This paper presents an efficient Krylov subspace iterative solver for the three-dimensional (3D) Helmholtz equation with non-constant coefficients and absorbing boundary conditions, combining high-resolution compact schemes with low-order…
We show that idealized Dicke superradiant decay from a fully inverted state can at all times be described by a positive statistical mixture of coherent spin states (CSS). Since CSS are separable, this implies that no entanglement is…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
Sparse superimposed coding (SSC) has emerged as a promising technique for short-packet transmission in ultra-reliable low-latency communication scenarios. However, conventional SSC schemes often suffer from high encoding and decoding…
We introduce a numerical method for computing spectral densities, and apply it to the evaluation of the local density of states (LDOS) of sparse Hamiltonians derived from tight-binding models. The approach, which we call the high-order…
Programmable self-assembly enables the construction of complex molecular, supramolecular, and crystalline architectures from well-designed building blocks. We introduce a hypergraph-based formalism, Blocks & Bonds (B&B), that generalizes…
We present an acceleration of the well-established Krylov-Ritz methods to compute the sign function of large complex matrices, as needed in lattice QCD simulations involving the overlap Dirac operator at both zero and nonzero baryon…
Hamiltonian representations based on the sum-of-squares (SOS) hierarchy provide rigorous lower bounds on ground-state energies and facilitate the design of efficient classical and quantum simulation algorithms. This work presents a unified…
The reduced-density-matrix method is an promising candidate for the next generation electronic structure calculation method; it is equivalent to solve the Schr\"odinger equation for the ground state. The number of variables is the same as a…
With huge design spaces for unique chemical and mechanical properties, we remove a roadblock to computational design of {high-entropy alloys} using a metaheuristic hybrid Cuckoo Search (CS) for "on-the-fly" construction of Super-Cell Random…
In this study, we incorporate configuration mapping between simulation ensembles into the successive interpolation of multistate reweighting (SIMR) method in order to increase phase space overlap between neighboring simulation ensembles.…
We present a new method for calculating electronic states in low-dimensional semiconductor heterostructures, which is based on the real-space Hamiltonian in the envelope function approximation. The numerical implementation of the method is…
The most advanced techniques using fault-tolerant quantum computers to estimate the ground-state energy of a chemical Hamiltonian involve compression of the Coulomb operator through tensor factorizations, enabling efficient block-encodings…
Self-supervised learning (SSL) has great potential for molecular representation learning given the complexity of molecular graphs, the large amounts of unlabelled data available, the considerable cost of obtaining labels experimentally, and…
This paper presents high-order (HO) electromagnetic modeling of plasmonic nanostructures based on the Locally Corrected Nystrom (LCN) method. Advanced nanophotonic and nanoplasmonic structures involve electrically large electromagnetic…
Targeted color-dots with varying shapes and sizes in images are first exhaustively identified, and then their multiscale 2D geometric patterns are extracted for testing spatial uniformness in a progressive fashion. Based on color theory in…
We describe the application of the locally-self-consistent-multiple-scattering (LSMS)[1] method to amorphous alloys. The LSMS algorithm is optimized for the Intel XP/S-150, a multiple-instruction-multiple-data parallel computer with 1024…
We develop holographic quantum simulation techniques to prepare correlated electronic ground states in quantum matrix product state (qMPS) form, using far fewer qubits than the number of orbitals represented. Our approach starts with a…
Fundamental theories and practical methods for large-scale electronic structure calculations are given, in which the computational cost is proportional to the system size. Accuracy controlling methods for microscopic freedoms are focused on…
This study proposes a high-order multi-scale method tailored for time-dependent nonlinear thermo-electro-mechanical coupling problems of composite structures with highly spatial heterogeneity, which incorporate temperature-dependent…