Robust formulation of Wick's theorem for computing matrix elements between Hartree-Fock-Bogoliubov wavefunctionsNumerical difficulties associated with computing matrix elements of operators between Hartree-Fock-Bogoliubov (HFB) wavefunctions have plagued the development of HFB-based many-body theories for…Guo P. Chen, Gustavo E. Scuseria·Apr 26, 2023SaveLearn
Long-Short-Range Message-Passing: A Physics-Informed Framework to Capture Non-Local Interaction for Scalable Molecular Dynamics SimulationComputational simulation of chemical and biological systems using ab initio molecular dynamics has been a challenge over decades. Researchers have attempted to address the problem with machine…Yunyang Li, Yusong Wang, Lin Huang et al.·Apr 26, 2023SaveLearn
Theoretical molecular spectroscopy of actinide compounds: The ThO moleculeThe tiny-core generalized (Gatchina) relativistic pseudopotential (GRPP) model provides an accurate approximation for many-electron Hamiltonians of molecules containing heavy atoms, ensuring a proper…Andrei V. Zaitsevskii, Alexander V. Oleynichenko, Ephraim Eliav·Apr 26, 2023SaveLearn
Coordinate Descent Full Configuration Interaction for Excited StatesAn efficient excited state method, named xCDFCI, in the configuration interaction framework, is proposed. xCDFCI extends the unconstrained nonconvex optimization problem in coordinate descent full…Zhe Wang, Zhiyuan Zhang, Jianfeng Lu et al.·Apr 26, 2023SaveLearn
GW density matrix to estimate self-consistent GW total energy in solidsThe GW approximation is a well-established method for calculating ionization potentials and electron affinities in solids and molecules. For numerous years, obtaining self-consistent GW total…Adam Hassan Denawi, Fabien Bruneval, Marc Torrent et al.·Apr 26, 2023SaveLearn
Tuning the Coherent Propagation of Organic Exciton-Polaritons through the Cavity Q-factorTransport of excitons in organic materials can be enhanced through polariton formation when the interaction strength between these excitons and the confined light modes of an optical resonator…Ruth H. Tichauer, Ilia Sokolovskii, Gerrit Groenhof·Apr 25, 2023SaveLearn
On the mechanism of polaritonic rate suppression from quantum transition pathsPolariton chemistry holds promise for facilitating mode-selective chemical reactions, but the underlying mechanism behind the rate modifications observed under vibrational strong coupling is not well…Michelle C. Anderson, Esmae J. Woods, Thomas P. Fay et al.·Apr 25, 2023SaveLearn
PhysNet Meets CHARMM: A Framework for Routine Machine Learning / Molecular Mechanics SimulationsFull dimensional potential energy surfaces (PESs) based on machine learning (ML) techniques provide means for accurate and efficient molecular simulations in the gas- and condensed-phase for various…Kaisheng Song, Silvan Käser, Kai Töpfer et al.·Apr 25, 2023SaveLearn
The Li + CaF Ca + LiF chemical reaction under cold conditionsThe calcium monofluoride (CaF) molecule has emerged as a promising candidate for precision measurements, quantum simulation, and ultracold chemistry experiments. Inelastic and reactive collisions of…Humberto da Silva, Qian Yao, Masato Morita et al.·Apr 25, 2023SaveLearn
Linear-Scaling Quantum Circuits for Computational ChemistryWe have recently constructed compact, CNOT-efficient, quantum circuits for fermionic and qubit excitations of arbitrary many-body rank [I. Magoulas and F.A. Evangelista, J. Chem. Theory Comput. 19,…Ilias Magoulas, Francesco A. Evangelista·Apr 25, 2023SaveLearn
Equilibrium molecular dynamics evaluation of the solid-liquid friction coefficient: role of timescalesSolid-liquid friction plays a key role in nanofluidic systems. Yet, despite decades of method development to quantify solid-liquid friction using molecular dynamics (MD) simulations, an accurate and…Haruki Oga, Takeshi Omori, Laurent Joly et al.·Apr 24, 2023SaveLearn
Development of an eReaxFF Force Field for BZY20 Solid Oxide ElectrocatalysisElectrocatalysis is a catalytic process where the rate of an electrochemical reaction occurring at the electrode-electrolyte interface can be controlled by varying the electrical potential.…Md Jamil Hossain, Prashik Gaikwad, Yun Kyung Shin et al.·Apr 24, 2023SaveLearn
On Using Non-Kekule' Triangular Graphene Quantum Dots for Scavenging Hazardous Sulfur Hexafluoride ComponentsThe goal of the present study is to explore how the size and functionalization of graphene quantum dots (GQDs) affect their sensing capabilities. Specifically, we investigated the adsorption of…Vaishali Roondhe, Basant Roondhe, Sumit Saxena et al.·Apr 24, 2023SaveLearn
Convex Envelope Method for determining liquid multi-phase equilibria in systems with arbitrary number of componentsThe determination of liquid phase equilibria plays an important role in chemical process simulation. This work presents a generalization of an approach called the convex envelope method (CEM), which…Quirin Göttl, Jonathan Pirnay, Dominik G. Grimm et al.·Apr 24, 2023SaveLearn
Theoretical and numerical comparison of quantum- and classical embedding models for optical spectraQuantum-mechanical (QM) and classical embedding models approximate a supermolecular quantum chemical calculation. This is particularly useful when the supermolecular calculation has a size that is…Marina Jansen, Peter Reinholdt, Erik D. Hedegård et al.·Apr 23, 2023SaveLearn
F-12 density matrices and cumulants from the explicitly connected coupled-cluster theoryWe present the expansion to the expectation value coupled cluster theory (XCC) to the wavefunctions that include the inter electronic distances r12 explicitly. We have extended our algebraic…Aleksandra M. Tucholska, Marcin Modrzejewski, Robert Moszynski·Apr 23, 2023SaveLearn
Non-adiabatic coupling as friction in the formation of H3+: A classical mechanical studyBy going beyond the Born-Oppenheimer approximation and treating the non-adiabatic coupling terms (NACTs) as equivalent to a frictional force in a molecular system, the classical equations of motion…Michael Baer, Soumya Mukherjee, Satyam Ravi et al.·Apr 22, 2023SaveLearn
Perturbatively corrected ring-polymer instanton theory for accurate tunneling splittingsWe introduce an approach for calculating perturbative corrections to the ring-polymer instanton approximation to tunneling splittings (RPI+PC), by computing higher-order terms in the asymptotic…Joseph E. Lawrence, Jindrich Dusek, Jeremy O. Richardson·Apr 21, 2023SaveLearn
Effective local potentials for density and density-matrix functional approximations with non-negative screening densityA way to improve the accuracy of the spectral properties in density functional theory (DFT) is to impose constraints on the effective, Kohn-Sham (KS), local potential [J. Chem. Phys. 136,…Thomas C. Pitts, Sofia Bousiadi, Nikitas I. Gidopoulos et al.·Apr 21, 2023SaveLearn
Entropy and Energy Profiles of Chemical ReactionsThe description of chemical processes at the molecular level is often facilitated by use of reaction coordinates, or collective variables (CVs). The CV measures the progress of the reaction and…Johannes C. B. Dietschreit, Dennis J. Diestler, Rafael Gómez-Bombarelli·Apr 20, 2023SaveLearn
Theory of Singlet Fission in Carotenoid DimersWe develop a theory of singlet fission in carotenoid dimers. Following photoexcitation of the 'bright' state (i.e., a singlet electron-hole pair) in a single carotenoid, the first step in the singlet…William Barford, Cameron A Chambers·Apr 20, 2023SaveLearn
Diffusion-based Generative AI for Exploring Transition States from 2D Molecular GraphsThe exploration of transition state (TS) geometries is crucial for elucidating chemical reaction mechanisms and modeling their kinetics. Recently, machine learning (ML) models have shown remarkable…Seonghwan Kim, Jeheon Woo, Woo Youn Kim·Apr 20, 2023SaveLearn
Research on the transition dynamics and linear (nonlinear) optical properties of mCherryIn this study, we explore the electron transition mechanism and optical properties of the popular red fluorescent protein mCherry. By examining the charge transfer spectrum and combining it with the…Yuanjin Wang, Gaoshang Li, Jin Dai et al.·Apr 19, 2023SaveLearn
Optimized basis sets for DMRG calculations of quantum chains of rotating water moleculesIn this contribution, we employ a density matrix based optimization procedure to obtain customized basis functions to describe chains of rotating water molecules in interaction regimes associated…Tobias Serwatka, Pierre-Nicholas Roy·Apr 19, 2023SaveLearn
DeePMD-kit v2: A software package for Deep Potential modelsDeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials (MLP) known as Deep Potential (DP) models. This package, which…Jinzhe Zeng, Duo Zhang, Denghui Lu et al.·Apr 19, 2023SaveLearn