Related papers: A particle view of many-body electronic structure …
Deep learning techniques have opened a new venue for electronic structure theory in recent years. In contrast to traditional methods, deep neural networks provide much more expressive and flexible wave function ansatz, resulting in better…
A van der Waals (vdW) density functional was implemented in the mixed basis approach previously developed for studying two dimensional systems, in which the vdW interaction plays an important role. The basis functions here are taken to be…
Electroencephalography (EEG)-based brain-computer interfaces (BCIs) enable neural interaction by decoding brain activity for external communication. Motor imagery (MI) decoding has received significant attention due to its intuitive…
Proper inclusion of van der Waals (vdW) interactions in theoretical simulations based on standard density functional theory (DFT) is crucial to describe the physics and chemistry of systems such as organic and layered materials. Many…
This technical note presents a framework for investigating the underlying mechanisms of neurovascular coupling in the human brain using multi-modal magnetoencephalography (MEG) and functional magnetic resonance (fMRI) neuroimaging data.…
Electronic band structure (BS) and crystal structure are the two complementary identifiers of solid state materials. While convenient instruments and reconstruction algorithms have made large, empirical, crystal structure databases…
We introduce an electron-photon exchange-correlation functional for quantum electrodynamical density-functional theory (QEDFT). The approach, photon MBD (pMBD), is inspired by the many-body dispersion (MBD) method for weak intermolecular…
The atomic and electronic structures of Pd3N, PdN and PdN2 were investigated using ab initio density-functional theory (DFT). We studied cohesive energy vs. volume equation of states (EOS) for a set of reported and hypothetical structures.…
We report a systematic study of the weak chemical bond between two benzene molecules. We first show that it is possible to obtain a very good description of the C_2 dimer and the benzene molecule, by using pseudopotentials for the…
Density-functional theory is a formally exact description of a many-body quantum system in terms of its density; in practice, however, approximations to the universal density functional are required. In this work, a model based on deep…
Obtaining an accurate ground state wave function is one of the great challenges in the quantum many-body problem. In this paper, we propose a new class of wave functions, neural network backflow (NNB). The backflow approach, pioneered…
Neural quantum states (NQS) provide a flexible and highly expressive parameterization of wave functions for strongly correlated problems in quantum chemistry. Despite rapid advances in network architectures, the evaluation of electronic…
We describe N-body networks, a neural network architecture for learning the behavior and properties of complex many body physical systems. Our specific application is to learn atomic potential energy surfaces for use in molecular dynamics…
Traditional image segmentation methods, such as variational models based on partial differential equations (PDEs), offer strong mathematical interpretability and precise boundary modeling, but often suffer from sensitivity to parameter…
We introduce the idea that the electronic band structure of a charge density wave system may mimic the electronic structure of graphene. In that case a class of materials quite different from graphene might be opened up to exploit…
Peridynamic (PD) theories have gained widespread diffusion among various research areas, due to the ability of modeling discontinuities formation and evolution in materials. Bond-Based Peridynamics (BB-PD), notwithstanding some modeling…
Anatomical shape analysis plays a pivotal role in clinical research and hypothesis testing, where the relationship between form and function is paramount. Correspondence-based statistical shape modeling (SSM) facilitates population-level…
Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (vdW-DF) for general geometries [Phys. Rev. Lett. 92, 246401…
Density functional theory underlies the most successful and widely used numerical methods for electronic structure prediction of solids. However, it has the fundamental shortcoming that the universal density functional is unknown. In…
Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic…