Core-Excited States and X-Ray Absorption Spectra From Multireference Algebraic Diagrammatic Construction TheoryWe report the development and benchmark of multireference algebraic diagrammatic construction theory (MR-ADC) for the simulations of core-excited states and X-ray absorption spectra (XAS). Our work…Ilia M. Mazin, Alexander Yu. Sokolov·May 5, 2023SaveLearn
Efficient Treatment of Relativistic Effects with Periodic Density Functional Methods: Energies, Gradients, and Stress TensorsThe implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make…Yannick J. Franzke, Werner M. Schosser, Fabian Pauly·May 5, 2023SaveLearn
Polaritonic response theory for exact and approximate wave functionsPolaritonic chemistry is an interdisciplinary emerging field that presents several challenges and opportunities in chemistry, physics, and engineering. A systematic review of polaritonic response…Matteo Castagnola, Rosario R. Riso, Alberto Barlini et al.·May 5, 2023SaveLearn
Effect of Charge and Solvation Shell on Non-Radiative Decay Processes in s-Block Cationic Metal Ion Water ClustersA molecular cluster's inner valence ionized state undergoes autoionization, which is nonlocal by nature. In a molecular system, when the inner valence's ionization potential (IP) is higher than the…Ravi Kumar, Aryya Ghosh, Nayana Vaval·May 5, 2023SaveLearn
Learning Optimal Forms of Constitutive Relations Characterizing Ion Intercalation from Data in Mathematical Models of Lithium-ion BatteriesMost mathematical models of the transport of charged species in battery electrodes require a constitutive relation describing intercalation of Lithium, which is a reversible process taking place on…Lindsey Daniels, Smita Sahu, Kevin J. Sanders et al.·May 4, 2023SaveLearn
The Trialkylsulfonium Cation Holds Promise to Capture Carbon Dioxide: In-Silico Evidence Toward a Novel Carbon Dioxide ScavengerThe concentration of carbon dioxide (CO2) in the Earth atmosphere is linked to the acute problem of global warming. For the first time, we herein introduce trialkylsulfonium aprotic ionic liquids…Vitaly V. Chaban·May 4, 2023SaveLearn
Molecular simulation from modern statistics: Continuous-time, continuous-space, exactIn a world made of atoms, the computer simulation of molecular systems, such as proteins in water, plays an enormous role in science. Software packages that perform these computations have been…Philipp Hoellmer, A. C. Maggs, Werner Krauth·May 4, 2023SaveLearn
Enantiodetection via the 2D spectroscopy: extending the methodology to general experimental conditionsDeveloping effective methods to measure the enantiomeric excess of the chiral mixture is one of the major topics in chiral molecular researches, yet remains challenging. Enantiodetection method via…Mao-Rui Cai, Chong Ye, Yong Li et al.·May 4, 2023SaveLearn
Vibrational strong coupling in liquid water from cavity molecular dynamicsWe assess the cavity molecular dynamics method for the calculation of vibrational polariton spectra, using liquid water as a specific example. We begin by disputing a recent suggestion that nuclear…Annina Z. Lieberherr, Seth T. E. Furniss, Joseph E. Lawrence et al.·May 4, 2023SaveLearn
How Crystalline is Low-Density Amorphous Ice?Low-density amorphous ice (LDA) is one of the most common solid materials in the Universe and a key material for understanding the many famous anomalies of liquid water. Yet, despite its significance…Michael Benedict Davies, Alexander Rosu-Finsen, Christoph G. Salzmann et al.·May 3, 2023SaveLearn
3D Molecular Geometry Analysis with 2D GraphsGround-state 3D geometries of molecules are essential for many molecular analysis tasks. Modern quantum mechanical methods can compute accurate 3D geometries but are computationally prohibitive.…Zhao Xu, Yaochen Xie, Youzhi Luo et al.·May 1, 2023SaveLearn
Electron transfer at electrode interfaces via a straightforward quasiclassical fermionic mapping approachElectron transfer at electrode interfaces to molecules in solution or at the electrode surface plays a vital role in numerous technological processes. However, treating these processes requires a…Kenneth A. Jung, Joseph Kelly, Thomas E. Markland·May 1, 2023SaveLearn
Unitary Coupled Cluster: Seizing the Quantum MomentShallow, CNOT-efficient quantum circuits are crucial for performing accurate computational chemistry simulations on current noisy quantum hardware. Here, we explore the usefulness of non-iterative…Ilias Magoulas, Francesco A. Evangelista·May 1, 2023SaveLearn
Mixed Quantum/Classical Theory for Rotational Energy Exchange in Symmetric-Top-Rotor + Linear-Rotor Collisions and a Case Study of ND3 + D2 SystemThe extension of mixed quantum/classical theory (MQCT) to describe collisional energy transfer is developed for symmetric-top-rotor + linear-rotor system type and is applied to $ ND3 + D2…Carolin Joy, Bikramaditya Mandal, Dulat Bostan et al.·Apr 30, 2023SaveLearn
Chemical equilibrium under vibrational strong couplingWe introduce a theory of chemical equilibrium in optical microcavities, which allows us to relate equilibrium reaction quotients in different electromagnetic environments. Our theory shows that in…Kaihong Sun, Raphael F. Ribeiro·Apr 30, 2023SaveLearn
Linear Scaling Calculations of Excitation Energies with Active-Space Particle-Particle Random Phase ApproximationWe developed an efficient active-space particle-particle random phase approximation (ppRPA) approach to calculate accurate charge-neutral excitation energies of molecular systems. The active-space…Jiachen Li, Jincheng Yu, Zehua Chen et al.·Apr 30, 2023SaveLearn
Shape resonance induced electron attachment to Cytosine: The effect of aqueous mediaWe have investigated the impact of microsolvation on the shape resonance states of nucleobases, taking cytosine as a case study. To characterize the resonance position and decay width of the…Pooja Verma, Madhubani Mukherjee, Achintya Kumar Dutta·Apr 29, 2023SaveLearn
Quantum Eigenvector Continuation for Chemistry ApplicationsA typical task for classical and quantum computing in chemistry is finding a potential energy surface (PES) along a reaction coordinate, which involves solving the quantum chemistry problem for many…Carlos Mejuto-Zaera, Alexander F. Kemper·Apr 28, 2023SaveLearn
Benchmarking ionization potentials from the simple pCCD modelThe electron-detachment energy is measured by its ionization potential (IP). As a result, it is a fundamental observable and important molecular electronic signature in photoelectron spectroscopy. A…Saddem Mamache, Marta Gałyńska, Katharina Boguslawski·Apr 28, 2023SaveLearn
A unified density-matrix functional construction of quantum baths in density matrix embedding theory beyond the mean-field approximationThe equivalence in one-electron quantum bath between the practical implementation of density matrix embedding theory (DMET) and the more recent Householder-transformed density matrix functional…Sajanthan Sekaran, Oussama Bindech, Emmanuel Fromager·Apr 28, 2023SaveLearn
Thermophysical properties of argon gas from improved two-body interaction potentialA new ab initio interaction potential for the electronic ground state of the argon dimer has been developed. The new potential uses previously calculated accurate Born--Oppenheimer potential while…Jakub Lang, Michal Przybytek, Michal Lesiuk·Apr 28, 2023SaveLearn
Robust Gaussian Process Regression method for efficient reaction pathway optimization: application to surface processesSimulation of surface processes is a key part of computational chemistry that offers atomic-scale insights into mechanisms of heterogeneous catalysis, diffusion dynamics, as well as quantum tunneling…Wei Fang, Yu-Cheng Zhu, Yi-Han Cheng et al.·Apr 28, 2023SaveLearn
The relationship between structure and excited-state properties in polyanilines from geminal-based methodsWe employ state-of-the-art quantum chemistry methods to study the structure-to-property relationship in polyanilines (PANIs) of different lengths and oxidation states. Specifically, we focus on…Seyedehdelaram Jahani, Katharina Boguslawski, Paweł Tecmer·Apr 27, 2023SaveLearn
The three kingdoms - Photoinduced electron transfer cascades controlled by electronic couplingsExcited states are the key species in photocatalysis, while the critical parameters that govern their applications are: i) excitation energy, ii) accessibility, and iii) lifetime. However, in…Guangjun Yang, Georgina E. Shillito, Clara Zens et al.·Apr 27, 2023SaveLearn
Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solidsWe implement the phaseless auxiliary field quantum Monte Carlo method using the plane-wave based projector augmented wave method and explore the accuracy and the feasibility of applying our…Amir Taheridehkordi, Martin Schlipf, Zoran Sukurma et al.·Apr 27, 2023SaveLearn