Related papers: Advancing Natural Orbital Functional Calculations …
Neural Operators (NOs) are a leading method for surrogate modeling of partial differential equations. Unlike traditional neural networks, which approximate individual functions, NOs learn the mappings between function spaces. While NOs have…
Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…
Despite the promise of superior efficiency and scalability, real-world deployment of emerging nanoelectronic platforms for brain-inspired computing have been limited thus far, primarily because of inter-device variations and intrinsic…
Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…
The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…
Within a rather general tight-binding framework, we studied the magnetic properties of Ni$_{n}$ clusters with $n=9$ through 60. In addition to usual hopping, exchange, and spin-orbit coupling terms, our Hamiltonian also included orbital…
We present a method to perform fully selfconsistent density-functional calculations, which scales linearly with the system size and which is well suited for very large systems. It uses strictly localized pseudoatomic orbitals as basis…
Orbital-free density functional theory (OFDFT) is a quantum chemistry formulation that has a lower cost scaling than the prevailing Kohn-Sham DFT, which is increasingly desired for contemporary molecular research. However, its accuracy is…
The computational investigation of photochemical processes often entails the calculation of excited state geometries, energies, and energy gradients. The nuclear-electronic orbital (NEO) approach treats specified nuclei, typically protons,…
Complex spin-spin interactions in magnets can often lead to magnetic superlattices with complex local magnetic arrangements, and many of the magnetic superlattices have been found to possess non-trivial topological electronic properties.…
With the eigen-functional bosonization method, we study one-dimensional strongly correlated electron systems with large momentum ($2k_{F}$ and/or $4k_{F}$) transfer term(s), and demonstrate that this kind of problems ends in to solve the…
The open-shell reference relativistic equation-of-motion coupled-cluster method within its four-component description is successfully implemented with the consideration of single- and double- excitation approximation. The one-body and…
Relations between stellar properties independent of the nuclear equation of state offer profound insights into neutron star physics and have practical applications in data analysis. Commonly, these relations are derived from utilizing…
Density functional theory with plane-wave basis sets is widely employed in computational materials science, including applications to isolated molecular systems. However, the inadequate description of electron correlation remains a…
The AC Optimal Power Flow (AC-OPF) problem is a core building block in electrical transmission system. It seeks the most economical active and reactive generation dispatch to meet demands while satisfying transmission operational limits. It…
Thermally Activated Delayed Fluorescence (TADF) emitters must satisfy two competing requirements: small singlet-triplet energy gaps for thermal upconversion and sufficient spin-orbit coupling for fast reverse intersystem crossing.…
We consider a direct optimization approach for ensemble density functional theory electronic structure calculations. The update operator for the electronic orbitals takes the structure of the Stiefel manifold into account and we present an…
Current-induced spin-orbit torque (SOT) has emerged as a promising method for achieving energy-efficient magnetisation switching in advanced spintronic devices. Over the past two decades, researchers have primarily focused on enhancing spin…
For a system without spin-orbit coupling, the (i) nuclear plus electronic linear momentum and (ii) nuclear plus orbital electronic angular momentum are good quantum numbers. Thus, when a molecular system undergoes a nonadiabatic transition,…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…