Related papers: Orbital optimization of large active spaces via AI…
In the present work, we investigate the computational efficiency afforded by higher-order finite-element discretization of the saddle-point formulation of orbital-free density functional theory. We first investigate the robustness of viable…
In the approaches based on matrix-product states (MPSs), such as the density-matrix renormalization group (DMRG) method, the ordering of the sites crucially affects the computational accuracy. We investigate the performance of an algorithm…
This paper proposes a novel optimization framework for discrete phase shifts of a reconfigurable intelligent surface (RIS) using a coherent Ising machine (CIM). Unlike conventional methods based on iterative convex approximation or…
Most nonrelativistic electron correlation methods can be adapted to account for relativistic effects, as long as the relativistic molecular spinor integrals are available, from either a four-, two-, or one-component mean-field calculation.…
Real-time trajectory optimization for nonlinear constrained autonomous systems is critical and typically performed by CPU-based sequential solvers. Specifically, reliance on global sparse linear algebra or the serial nature of dynamic…
Conjugated organic molecules play a central role in a wide range of optoelectronic devices, including organic light-emitting diodes, organic field-effect transistors, and organic solar cells. A major bottleneck in the computational design…
The purpose of this article is to present theoretical values for the vibrational and rotational g-factors of several diatomic molecules. The calculations have been carried out at the Multi-Configurational Self-Consistent Field (MCSCF) level…
This dissertation presents the design, implementation and evaluation of GPU-accelerated simulation frameworks for Evolutionary Spatial Cyclic Games (ESCGs), a class of agent-based models used to study ecological and evolutionary dynamics.…
Computing equilibrium shapes of crystals (ESC) is a challenging problem in materials science that involves minimizing an orientation-dependent (i.e., anisotropic) surface energy functional subject to a prescribed mass constraint. The highly…
We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods or novel neural network and machine…
The implementation of the orbital minimization method (OMM) for solving the self-consistent Kohn-Sham (KS) problem for electronic structure calculations in a basis of non-orthogonal numerical atomic orbitals of finite-range is reported. We…
We develop a matrix-free Full Approximation Storage (FAS) multigrid solver based on staggered finite differences and implemented on GPU in MATLAB. To enhance performance, intermediate variables are reused, and an X-shape Multi-Color…
We propose a state-specific orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for the use on near-term quantum computers, which can be combined with any overlap-based…
Energy system optimization models are increasing in scope and resolution, yielding large and challenging linear programs. For a long time, the standard way to address such problems has relied on shared-memory interior-point methods (IPM),…
This paper addresses the critical issue of spectrum scarcity and the need to support diverse services, including communication and learning tasks, by presenting a reconfigurable intelligent surface (RIS)-aided wireless network framework…
A new parallel algorithm utilizing partitioned global address space (PGAS) programming model to achieve high scalability is reported for particle tracking in direct numerical simulations of turbulent flow. The work is motivated by the…
Methods for solving hyperbolic systems typically depend on unknown ordering (e.g., Gauss-Seidel, or sweep/wavefront/marching methods) to achieve good convergence. For many discretisations, mesh types or decompositions these methods do not…
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…
Accurate many-body treatments of condensed-phase systems are challenging because correlated solvers such as full configuration interaction (FCI) and the density matrix renormalization group (DMRG) scale exponentially with system size.…
Airfoil shape optimization presents a challenge where classical solvers frequently struggle with computational efficiency and local minima. In the promising paradigm of quantum computing, the coherent Ising machine (CIM), a specialized…