A5082276958- Advanced Chemical Physics Studies
- Molecular Junctions and Nanostructures
- Spectroscopy and Quantum Chemical Studies
- Advanced Physical and Chemical Molecular Interactions
- Atomic and Molecular Physics
- Machine Learning in Materials Science
- Electron and X-Ray Spectroscopy Techniques
- DNA and Nucleic Acid Chemistry
- Free Radicals and Antioxidants
- Magnetism in coordination complexes
- CO2 Reduction Techniques and Catalysts
- Surface and Thin Film Phenomena
- Catalysis and Oxidation Reactions
- Photochemistry and Electron Transfer Studies
- Electrocatalysts for Energy Conversion
- Metalloenzymes and iron-sulfur proteins
University of Washington
2023-2024
The Ohio State University
2019-2023
PySCF is a Python-based general-purpose electronic structure platform that supports first-principles simulations of molecules and solids as well accelerates the development new methodology complex computational workflows. This paper explains design philosophy behind enables it to meet these twin objectives. With several case studies, we show how users can easily implement their own methods using environment. We then summarize capabilities for molecular solid-state simulations. Finally,...
We present implementation of second- and third-order algebraic diagrammatic construction (ADC) theory for efficient accurate computations molecular electron affinities (EA), ionization potentials (IP), densities states [EA-/IP-ADC(n), n = 2, 3]. Our work utilizes the non-Dyson formulation ADC single-particle propagator reports working equations benchmark results EA-ADC(2) EA-ADC(3) approximations. describe two algorithms solving EA-/IP-ADC equations: (i) conventional algorithm that uses...
A new method to install a proton relay that enhances the reactivity near an active catalytic site for H2 production is reported, afforded by electrochemical reduction and protonation of one ligands in paddlewheel Rh2(II,II) hydrogen evolution complex, cis-[Rh2(DPhF)2(bncn)2]2+ (Rh-bncn; DPhF = N,N′-diphenylformamidinate, bncn benzo[c]cinnoline). An reversible prewave observed Rh-bncn at potentials more positive than first bncn-centered couple presence strong acids, −0.72 V vs Fc+/0 (Fc...
We present an efficient implementation of the second- and third-order single-reference algebraic diagrammatic construction (ADC) theory for electron attachment ionization energies spectra [EA/IP-ADC(n), n = 2, 3]. Our new EA/IP-ADC program features spin adaptation closed-shell systems, density fitting handling two-electron integral tensors, vectorized parallel tensor contractions. demonstrate capabilities our by applying EA/IP-ADC(n) (n 3) methods to compute photoelectron spectrum...
We present a relativistic equation-of-motion coupled-cluster with single and double excitation formalism within the exact two-component framework (X2C-EOM-CCSD), where both scalar effects spin-orbit coupling are variationally included at reference level. Three different molecular mean-field treatments of corrections, including one-electron, Dirac-Coulomb, Dirac-Coulomb-Breit Hamiltonian, considered in this work. Benchmark calculations include atomic excitations fine-structure splittings...
We present the first implementation and applications of non-Dyson algebraic diagrammatic construction theory for charged excitations in three-dimensional periodic solids (EA/IP-ADC). The EA/IP-ADC approach has a computational cost similar to ground-state Møller-Plesset perturbation theory, enabling efficient calculations variety crystalline excited-state properties (e.g., band structure, gap, density states) sampled Brillouin zone. use compute quasiparticle structures gaps several materials...
In this study, we present an efficient integral decomposition approach called the restricted-kinetic-balance resolution-of-the-identity (RKB-RI) algorithm, which utilizes a tunable RI method based on Cholesky for in-core relativistic quantum chemistry calculations. The RKB-RI algorithm incorporates condition and offers versatile framework accurate computations. Notably, is employed not only to approximate symmetric large-component electron repulsion integrals but also those involving...
Algebraic diagrammatic construction (ADC) theory is a computationally efficient and accurate approach for simulating electronic excitations in chemical systems. However, the simulations of excited states molecules with unpaired electrons, performance ADC methods can be affected by spin contamination unrestricted Hartree-Fock (UHF) reference wavefunctions. In this work, we benchmark accuracy electron attachment ionization open-shell UHF orbitals (EA/IP-ADC/UHF) develop an to quantify charged...
Charged excitations are electronic transitions that involve a change in the total charge of molecule or material. Understanding properties and reactivity charged species requires insights from theoretical calculations can accurately describe orbital relaxation electron correlation effects open-shell states. In this perspective, we review current state algebraic diagrammatic construction (ADC) theory for simulating its recent developments. We start with short overview ADC formalism...
We present the first implementation and applications of non-Dyson algebraic diagrammatic construction theory for charged excitations in three-dimensional periodic solids (EA/IP-ADC). The EA/IP-ADC approach has a computational cost similar to ground-state Møller-Plesset perturbation theory, enabling efficient calculations variety crystalline excited-state properties (e.g., band structure, gap, density states) sampled Brillouin zone. use compute quasiparticle structures gaps several materials...