Chemical Physics
Atomistic simulations are essential tools in chemistry and materials science, accelerating the discovery of novel catalysts, energy storage materials, and pharmaceuticals. However, running these simulations remains challenging due to the…
Multireference systems are usually challenging to investigate using ab initio methods as they require an accurate description of static electron correlation. The urgency of developing similar approaches is even more pressing when molecules…
Ligand strain energy, the energy difference between the bound and unbound conformations of a ligand, is an important component of structure-based small molecule drug design. A large majority of observed ligands in protein-small molecule…
A pillar of our current understanding of the photoluminescence of Ir(III) complexes is the assumption that the population of triplet metal-centered states determines an efficient non-radiative decay to the ground state minimum. Based on…
Variational optimization of neural-network quantum state representations has achieved FCI-level accuracy for ground state calculations, yet computing optical properties involving excited states remains challenging. In this work, we present…
Quantifying correlation and complexity in quantum many-body states is central to advancing theoretical and computational chemistry, physics, and quantum information science. This work introduces a novel framework, mutual correlation, based…
Static disorder plays a crucial role in the electronic dynamics and spectroscopy of complex molecular systems. Traditionally, obtaining observables averaged over static disorder requires thousands of realizations via direct sampling of the…
We report an efficient implementation of the ionization potential (IP) variant of the equation-of-motion coupled cluster (IP-EOM-CC) method based on the exact two-component atomic mean field (X2CAMF) framework, utilizing Cholesky…
The PySCF package has emerged as a powerful and flexible open-source platform for quantum chemistry simulations. However, the efficiency of electronic structure calculations can vary significantly depending on the choice of computational…
In this work, we study the quantum dynamics of a photoisomerization reaction employing a two-electronic-state three-vibrational-mode model of the 2-cis-penta-2,4-dieniminium cation (cis-PSB3). In particular, we address two main issues: the…
Machine learning potentials have achieved great success in accelerating atomistic simulations. Many of them relying on atom-centered local descriptors are natural for parallelization. More recent message passing neural network (MPNN) models…
An ab initio approach formulated under an entropy-inspired repartitioning of the electronic Hamiltonian is presented. This ansatz produces orbital eigenvalues each shifted by entropic contributions expressed as subsets of scaled pair…
Accelerating quantum dynamical simulations with quantum computing has received considerable attention but remains a significant challenge. In variational quantum algorithms for quantum dynamics, designing an expressive and shallow-depth…
Applying quantum chemistry algorithms to large-scale systems requires substantial computational resources scaled with the system size and the desired accuracy. To address this, ByteQC, a fully-functional and efficient package for…
Trivalent lanthanide ion-doped nanoparticles are widely employed as nanoscale thermometers, driving rapid advancements in real-world applications. When the Luminescence Intensity Ratio (LIR) technique is used, these thermometric systems…
Ab initio molecular dynamics (AIMD) based on density functional theory (DFT) has become a workhorse for studying the structure, dynamics, and reactions in condensed matter systems. Currently, AIMD simulations are primarily carried out at…
The dynamics for the NO($X^2 \Pi$) + N($^4$S) $\leftrightarrow$ N$_{2}(X^{1}\Sigma_{g}^{+}$) + O($^{3}$P) reaction was followed in the $^3$A' electronic state using state-to-state (STS) and Arrhenius-based rates from two different…
The high-temperature atom exchange and dissociation reaction dynamics of the O($^3$P) + O$_2(^3\Sigma_g^{-} )$ system are investigated based on a new reproducing kernel-based representation of high-level multi-reference configuration…
Extracting molecular properties from a wave function can be done through the linear response (LR) formalism or, equivalently, the equation of motion (EOM) formalism. For a simple model system, He in a 6-31G basis, it is here shown that…
Coarse-graining complex molecular systems to lower-dimensional reaction coordinates is a powerful approach for capturing their effective dynamics. The generalized Langevin equation (GLE) provides an exact framework for modeling…