Research
Research
Research
Research
83+ open-access research outputs.
Accurately describing strongly correlated electrons in systems such as transition metal complexes requires strict adherence to spin symmetry, a feature largely absent in modern neural-network-based va…
The computational acceleration of orbital-invariant local correlation methods on graphics processing units (GPUs) has remained largely unexplored due to substantial algorithmic complexities. The runti…
We demonstrate for the specific case of $C_{3v}$ how the direct-product decomposition scheme for the treatment of symmetry in coupled-cluster (CC) calculations can be extended to non-Abelian point gro…
Spin plays a fundamental role in understanding electronic structure, yet many real-space wavefunction methods fail to adequately consider it. We introduce the Spin-Adapted Antisymmetrization Method (S…
Photosystem I converts light into chemical energy with near-unity quantum efficiency,yet its energy-transfer and charge-separation mechanisms remain debated. Evolution has diversified PSI architecture…
This study systematically investigates two multi-fidelity strategies used to train machine-learned force fields (MLFFs) -- pre-training/fine-tuning and multi-headed training -- and elucidates the mech…
We develop a systematic framework for the spin adaptation of the cumulants of p-particle reduced density matrices (RDMs), with explicit constructions for p = 1 to 3. These spin-adapted cumulants enabl…
Linearized Coupled Cluster Doubles (LinCCD) often provides near-singular energies in small-gap systems that exhibit static correlation. This has been attributed to the lack of quadratic $T_2^2$ terms …
We present excitation energies for molecular doublets from a spin-adapted formulation of coupled cluster singles and doubles theory. The entanglement coupled cluster approach represents an unconventio…
Guided by perturbative analysis, we improve the accuracy of Aufbau suppressed coupled cluster theory in simple single excitations, multi-configurational single excitations, and charge transfer excitat…
This is a continuation of the previous work (arXiv:2403.10128). Additional aspects such as linear combinations of projections and hash-table canonicalizations are described. Implementations of the gen…
The effect of replacing individual contributions to an empirical energy function are assessed for halogenated benzenes (X-Bz, X = H, F, Cl, Br) and chlorinated phenols (Cl-PhOH). Introducing electrost…
We present a symmetry adapted residual neural network (SAResNet) diabatization method to construct quasi-diabatic Hamiltonians that accurately represent ab initio adiabatic energies, energy gradients,…
Machine learning potentials have become increasingly successful in atomistic simulations. Many of these potentials are based on an atomistic representation in a local environment, but an efficient des…
The evolution of photosynthetic reaction centers (RCs) from anoxygenic bacteria to oxygenic cyanobacteria and plants reflects their structural and functional adaptation to environmental conditions. Ch…
This work aims to address the technical concerns related to the thermodynamic characterization of gas mixtures blended with hydrogen for the implementation of hydrogen as a new energy vector. For this…
We present an efficient implementation of multireference algebraic diagrammatic construction theory (MR-ADC) for simulating core-ionized states and X-ray photoelectron spectra (XPS). Taking advantage …
A general-order open-shell coupled-cluster method based on spatial orbitals is formulated. The method is an extension of the partial-spin adaptation (PSA) scheme from Janssen and Schaefer (Theor. Chim…
We formulate a one-center non-orthogonal configuration interaction singles (1C-NOCIS) theory for the computation of core excited states of an initial singlet state with two unpaired electrons. This mo…
We demonstrate a novel single molecule technique that is compatible with high precision measurements and obtain the spectrum of two molecular ion species. While the current result yields modest spectr…
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