Projected Augmented Waves (PAW) motivated mixed basis sets for small moleculesThe success behind many pseudopotential methods, such as the Projected Augmented Waves (PAW) and the Phillips-Kleinman pseudopotential methods, is that these methods are nearly all electron methods…Garry Goldstein·Apr 12, 2024SaveLearn
Quantum molecular docking with quantum-inspired algorithmMolecular docking (MD) is a crucial task in drug design, which predicts the position, orientation, and conformation of the ligand when bound to a target protein. It can be interpreted as a…Yunting Li, Xiaopeng Cui, Zhaoping Xiong et al.·Apr 12, 2024SaveLearn
Kinematics Modeling of Peroxy Free Radicals: A Deep Reinforcement Learning ApproachTropospheric ozone, known as a concerning air pollutant, has been associated with health issues including asthma, bronchitis, and impaired lung function. The rates at which peroxy radicals react with…Subhadarsi Nayak, Hrithwik Shalu, Joseph Stember·Apr 12, 2024SaveLearn
Orbital optimisation in xTC transcorrelated methodsWe present a combination of the bi-orthogonal orbital optimisation framework with the recently introduced xTC version of transcorrelation. This allows us to implement non-iterative perturbation based…Daniel Kats, Evelin M. C. Christlmaier, Thomas Schraivogel et al.·Apr 11, 2024SaveLearn
Hydrogen Trapping and Embrittlement in Metals -- A ReviewHydrogen embrittlement in metals (HE) is a serious challenge for the use of high strength materials in engineering practice and a major barrier to the use of hydrogen for global decarbonization. Here…Y. -S. Chen, C. Huang, P. -Y. Liu et al.·Apr 11, 2024SaveLearn
Two liquid states of distinguishable helium-4: the existence of another non-superfluid frozen by heatingWe show that there can exist two liquid states in distinguishable helium-4 (4He) obeying Boltzmann statistics by path integral centroid molecular dynamics (CMD) simulations. This is an indication…Momoko Tsujimoto, Kenichi Kinugawa·Apr 11, 2024SaveLearn
Time evolution as an optimization problem: The hydrogen atom in strong laser fields in a basis of time-dependent Gaussian wave packetsRecent advances in attosecond science have made it increasingly important to develop stable, reliable and accurate algorithms and methods to model the time evolution of atoms and molecules in intense…Simon Elias Schrader, Håkon Emil Kristiansen, Thomas Bondo Pedersen et al.·Apr 11, 2024SaveLearn
Numerical investigation of the quantum inverse algorithm on small moleculesWe evaluate the accuracy of the quantum inverse (Q-Inv) algorithm in which the multiplication of H-k to the reference wavefunction is replaced by the Fourier Transformed multiplication of…Mauro Cainelli, Reo Baba, Yuki Kurashige·Apr 11, 2024SaveLearn
Highly spin-polarized molecules via collisional microwave pumpingWe propose a general technique to produce cold spin-polarized molecules, in which rotationally excited states are first populated by coherent microwave excitation, and then allowed to spin-flip and…Rebekah Hermsmeier, Timur V. Tscherbul·Apr 11, 2024SaveLearn
Relativistic and quantum electrodynamics effects on NMR shielding tensors of TlX (X = H, F, Cl, Br, I, At) moleculesResults of relativistic calculations of nuclear magnetic resonance shielding tensors (σ) for the thallium monocation (Tl+), thallium hydride (TlH) and thallium halides (TlF, TlCl, TlBr,…Karol Kozioł, I. Agustín Aucar, Konstantin Gaul et al.·Apr 10, 2024SaveLearn
Quantifying the Errors Introduced by Continuum Scattering Models on the Inferred Structural Properties of ProteinsAtomistic force fields that are tuned to describe folded proteins predict overly compact structures for intrinsically disordered proteins (IDPs). To correct this, improvements in force fields to…Rohan S. Adhikari, Dilipkumar N. Asthagiri, Walter G. Chapman·Apr 10, 2024SaveLearn
Understanding Dynamics in Coarse-Grained Models: IV. Connection of Fine-Grained and Coarse-Grained Dynamics with the Stokes-Einstein and Stokes-Einstein-Debye RelationsApplying an excess entropy scaling formalism to the coarse-grained (CG) dynamics of liquids, we discovered that missing rotational motions during the CG process are responsible for artificially…Jaehyeok Jin, Gregory A. Voth·Apr 10, 2024SaveLearn
Coupling Molecular Density Functional Theory with Converged Selected Configuration Interaction Methods to Study Excited states in Aqueous SolutionThis paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect…Maxime Labat, Emmanuel Giner, Guillaume Jeanmairet·Apr 10, 2024SaveLearn
Propensity of water self-ions at air(oil)-water interfaces revealed by deep potential molecular dynamics with enhanced samplingThe preference of water self-ions (hydronium and hydroxide) towards air/oil-water interfaces is one of the hottest topics in water research due to its importance for understanding properties,…Pengchao Zhang, Xuefei Xu·Apr 10, 2024SaveLearn
Quasi-Particle Self-Consistent GW for MoleculesWe present the formalism and implementation of quasi-particle self-consistent GW (qsGW) and eigenvalue only quasi-particle self-consistent GW (evGW) adapted to standard quantum chemistry packages.…F. Kaplan, M. E. Harding, C. Seiler et al.·Apr 9, 2024SaveLearn
Toward Reliable Dipole Moments without Single Excitations: The Role of Orbital Rotations and Dynamical CorrelationThe dipole moment is a crucial molecular property linked to a molecular system's bond polarity and overall electronic structure. To that end, the electronic dipole moment, which results from the…Rahul Chakraborty, Matheus Morato F. de Moraes, Katharina Boguslawski et al.·Apr 9, 2024SaveLearn
Continuous Floquet Theory in Solid-State NMRThis article presents the application of continuous Floquet theory in solid-state NMR. Continuous Floquet theory extends traditional Floquet theory to non-continuous Hamiltonians, enabling the…Matías Chávez, Matthias Ernst·Apr 9, 2024SaveLearn
MLatom software ecosystem for surface hopping dynamics in Python with quantum mechanical and machine learning methodsWe present an open-source MLatom@XACS software ecosystem for on-the-fly surface hopping nonadiabatic dynamics based on the Landau-Zener-Belyaev-Lebedev (LZBL) algorithm. The dynamics can be performed…Lina Zhang, Sebastian V. Pios, Mikołaj Martyka et al.·Apr 9, 2024SaveLearn
Complete Active Space Iterative Coupled Cluster TheoryIn this work, we investigate the possibility of improving multireference-driven coupled cluster (CC) approaches with an algorithm that iteratively combines complete active space (CAS) calculations…Robin Feldmann, Max Mörchen, Jakub Lang et al.·Apr 9, 2024SaveLearn
Regularized relativistic corrections for polyelectronic and polyatomic systems with explicitly correlated GaussiansDrachmann's regularization approach is implemented for floating explicitly correlated Gaussians (fECGs) and molecular systems. Earlier applications of drachmannized relativistic corrections for…Balázs Rácsai, Dávid Ferenc, Ádám Margócsy et al.·Apr 9, 2024SaveLearn
Spin-free exact two-component linear response coupled cluster theory for estimation of frequency-dependent second-order propertyWe have presented the theory, implementation, and benchmark results for the one-electronic variant of spin-free exact two-component (SFX2C1e) linear response coupled cluster (LRCCSD) theory for…Sudipta Chakraborty, Tamoghna Mukhopadhyay, Achintya Kumar Dutta·Apr 8, 2024SaveLearn
Hyperfine-Resolved Rotational Spectroscopy of HCNH+The rotational spectrum of the molecular ion HCNH+ is revisited using double-resonance spectroscopy in an ion trap apparatus, with six transitions measured between 74 and 445 GHz. Due to the…Weslley G. D. P. Silva, Luis Bonah, Philipp C. Schmid et al.·Apr 8, 2024SaveLearn
Spin-lattice relaxation with non-linear couplings: Comparison between Fermi's golden rule and extended dissipaton equation of motionFermi's golden rule (FGR) offers an empirical framework for understanding the dynamics of spin-lattice relaxation in magnetic molecules, encompassing mechanisms like direct (one-phonon) and Raman…Rui-Hao Bi, Yu Su, Yao Wang et al.·Apr 7, 2024SaveLearn
Photon Many-body Dispersion: an Exchange-correlation Functional for Strongly Coupled Light-matter SystemsWe 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…Cankut Tasci, Leonardo A. Cunha, Johannes Flick·Apr 7, 2024SaveLearn
Consistent Second-Order Treatment of Spin-Orbit Coupling and Dynamic Correlation in Quasidegenerate N-Electron Valence Perturbation TheoryWe present a formulation and implementation of second-order quasidegenerate N-electron valence perturbation theory (QDNEVPT2) that provides a balanced and accurate description of spin-orbit coupling…Rajat Majumder, Alexander Yu. Sokolov·Apr 6, 2024SaveLearn