Related papers: Pushing Configuration-Interaction to the Limit: To…
In this work, we present NENCI-2021, a benchmark database of approximately $8,000$ non-equilibrium non-covalent interaction energies for a large and diverse selection of intermolecular complexes of biological and chemical relevance. To meet…
We identify the dominant computational cost within the recently introduced stochastic and internally contracted FCIQMC-NEVPT2 method for large active space sizes. This arises from the contribution to the four-body intermediates arising from…
Operator fusion, a key technique to improve data locality and alleviate GPU memory bandwidth pressure, often fails to extend to the fusion of multiple compute-intensive operators due to saturated computation throughput. However, the…
Chemistry Foundation Models (CFMs) that leverage Graph Neural Networks (GNNs) operating on 3D molecular graph structures are becoming indispensable tools for computational chemists and materials scientists. These models facilitate the…
This paper investigates multi-static position estimation in cell-free massive multiple-input multiple-output (CF mMIMO) architectures, where orthogonal time frequency space (OTFS) is used as an integrated sensing and communication (ISAC)…
In this paper, we consider the offline and online Constraint Energy Minimizing Generalized Mul- tiscale Finite Element Method (CEM-GMsFEM) for high-contrast linear elasticity problem. Offline basis construction starts with an auxiliary…
The most essential concept in concurrent multiscale methods involving atomistic-continuum coupling is how to define the relation between atomistic and continuum regions. A well-known coupling method that has been frequently employed in…
We describe a parallel linear-scaling computational framework developed to implement arbitrarily large multi-state empirical valence bond (MS-EVB) calculations within CHARMM. Forces are obtained using the Hellman-Feynmann relationship,…
This article presents a new force model for performing quantitative simulations of dense granular materials. Interactions between multiple contacts (MC) on the same grain are explicitly taken into account. Our readily applicable method…
Iron-sulfur clusters comprise an important functional motif of the catalytic centers of biological systems, capable of enabling important chemical transformations at ambient conditions. This remarkable capability derives from a notoriously…
The constructions of configuration interaction (CI) expansions from a matrix-product state (MPS) involves numerous matrix operations and the skillful sampling of important configurations when in a huge Hilbert space. In this work, we…
We employ the Partially Saturated Cells Method (PSM) to model the interaction between the fluid flow and solid moving objects as an extension to the conventional lattice Boltzmann method. We introduce an efficient and accurate method for…
Combining tunable metasurfaces with chaotic cavities opens new avenues for finely tailored dynamic control of microwaves with programmable coding metacavities (PCMs). There is currently a strong interest in utilizing PCMs to overcome the…
Coherent Ising Machine (CIM) is a network of optical parametric oscillators that solves combinatorial optimization problems by finding the ground state of an Ising Hamiltonian. In CIMs, a problem arises when attempting to realize the Zeeman…
We derive and implement analytic nuclear gradients and derivative couplings for a constrained Complete Active Space Self-Consistent Field with a small active space designed to model electron or hole transfer. Using a Lagrangian formalism,…
We expand upon the recent semi-stochastic adaptation to full configuration interaction quantum Monte Carlo (FCIQMC). We present an alternate method for generating the deterministic space without a priori knowledge of the wave function and…
Accurate solution of the many-electron problem including correlations remains intractable except for few-electron systems. Describing interacting electrons as a superposition of independent electron configurations results in an apparent…
Through the Non-Equilibrium Green's Function (NEGF) formalism, quantum-scale device simulation can be performed with the inclusion of electron-phonon scattering. However, the simulation of realistically sized devices under the NEGF…
We have performed a FCI-quality benchmark calculation for the tetramethyleneethane molecule in cc-pVTZ basis set employing a subset of CASPT2(6,6) natural orbitals for the FCIQMC calculation. The results are in an excellent agreement with…
Peptoids (N-substituted glycines) are a class of sequence-defined synthetic peptidomimetic polymers with applications including drug delivery, catalysis, and biomimicry. Classical molecular simulations have been used to predict and…