Related papers: Orbital optimization of large active spaces via AI…
This paper presents a heterogeneous adaptive mesh refinement (AMR) framework for efficient simulation of moderately stiff reactive problems. This framework features an elaborate subcycling-in-time algorithm along with a specialized…
The performance of time-independent, orbital optimized calculations of excited states is assessed with respect to charge transfer excitations in organic molecules in comparison to the linear-response time-dependent density functional theory…
In this work we demonstrate how to compute the one- and two-body reduced density matrices within the spin-adapted full configuration interaction quantum Monte Carlo (FCIQMC) method, which is based on the graphical unitary group approach…
Small Angle Scattering (SAS) of X-rays or neutrons is an experimental technique that provides valuable structural information for biological macromolecules under physiological conditions and with no limitation on the molecular size. In…
The widespread adoption of on-board volumetric imaging in cancer radiotherapy has stimulated research efforts to develop online adaptive radiotherapy techniques to handle the inter-fraction variation of the patient's geometry. Such efforts…
In this work, we introduce three algorithmic improvements to reduce the cost and improve the scaling of orbital space variational Monte Carlo (VMC). First, we show that by appropriately screening the one- and two-electron integrals of the…
Modern graphics processing units (GPUs) provide an unprecedented level of computing power. In this study, we present a high-performance, multi-GPU implementation of the analytical nuclear gradient for Kohn-Sham time-dependent density…
Variational quantum eigensolver ans\"atze hold considerable promise for ground-state energy calculations on near-term quantum hardware, yet most promising ansatz designs currently strongly depend on how well the molecular orbital basis…
We improve the methodology to construct a complete active space-configuration interaction (CAS-CI) expansion for density-matrix renormalization group (DMRG) wave function using matrix-product state representation, inspired by the…
The density matrix renormalization group (DMRG) of White 1992 remains to this day an integral component of many state-of-the-art methods for efficiently simulating strongly correlated quantum systems. In quantum chemistry, QC-DMRG became a…
We present a new algorithm for solving large-scale security-constrained optimal power flow in polar form (AC-SCOPF). The method builds on Nonlinearly Constrained augmented Lagrangian (NCL), an augmented Lagrangian method in which the…
We theoretically derive and validate with large scale simulations a remarkably accurate power law scaling of errors for the restricted active space density matrix renormalization group (DMRG-RAS) method [arXiv:2111.06665] in electronic…
Building upon the efficient implementation of hybrid density functionals (HDFs) for large-scale periodic systems within the framework of numerical atomic orbital bases using the localized resolution of identity (RI) technique, we have…
There has been recent interest in the deployment of ab initio density matrix renormalization group computations on high performance computing platforms. Here, we introduce a reformulation of the conventional distributed memory ab initio…
The cost of simulating quantum many-body systems - on classical or quantum hardware - scales with the number of variational parameters, so progress at fixed computational budget hinges on more parameter-efficient ans\"atze. Configuration…
In the numerical analysis of strongly correlated quantum lattice models one of the leading algorithms developed to balance the size of the effective Hilbert space and the accuracy of the simulation is the density matrix renormalization…
Aerosol injectors applied in single-particle diffractive imaging experiments demonstrated their potential in efficiently delivering nanoparticles with high density. Continuous optimization of injector design is crucial for achieving…
Implicit time integration is key to robustly simulating stiff materials and large deformations, but its performance is often dominated by repeatedly solving large linear systems. Adaptive coarsening can reduce this cost by concentrating…
The accurate calculation of electronic potential energy surfaces for ground and excited states is crucial for understanding photochemical processes, particularly near conical intersections. While classical methods are limited by scaling and…
The orbital propagation of large sets of initial conditions under high accuracy requirements is currently a bottleneck in the development of space missions, e.g. for planetary protection compliance analyses. The proposed approach can…