Quantum Mechanics Research Articles

Computational Spectroscopy of Aqueous Solutions: The Underlying Role of Conformational Sampling.

Fully atomistic multiscale polarizable quantum mechanics (QM)/molecular mechanics (MM) approaches, combined with techniques to sample the solute-solvent phase space, constitute the most accurate method to compute spectral signals in aqueous solution. Conventional sampling strategies, such as classical molecular dynamics (MD), may encounter drawbacks when the conformational space is particularly complex, and transition barriers between conformers are high. This can lead to inaccurate sampling, which can potentially impact the accuracy of spectral calculations. For this reason, in this work, we compare classical MD with enhanced sampling techniques, i.e., replica exchange MD and metadynamics. In particular, we show how the different sampling techniques affect computed UV, electronic circular dichroism, nuclear magnetic resonance shielding, and optical rotatory dispersion of N-acetylproline-amide in aqueous solution. Such a system is a model peptide characterized by complex conformational variability. Calculated values suggest that spectral properties are influenced by solute conformers, relative population, and solvent effects; therefore, particular care needs to be paid for when choosing the sampling technique.

Beyond the Quantum Membrane Paradigm: A Philosophical Analysis of the Structure of Black Holes in Full QG

This paper presents a philosophical analysis of the structure of black holes, focusing on the event horizon and its fundamental status. While black holes have been at the centre of countless paradoxes arising from the attempt to merge quantum mechanics and general relativity, recent experimental discoveries have emphasised their importance as objects for the development of Quantum Gravity. In particular, the statistical mechanical underpinning of black hole thermodynamics has been a central research topic. The Quantum Membrane Paradigm, proposed by Wallace (Stud Hist Philos Sci Part B 66:103-117, 2019), posits a real membrane made of black hole microstates at the black hole horizon to provide a statistical mechanical understanding of black hole thermodynamics from an exterior observer’s point of view. However, we argue that the Quantum Membrane Paradigm is limited to low-energy Quantum Gravity and needs to be modified to avoid reference to geometric notions, such as the event horizon, which presumably do not make sense in the non-spatiotemporal context of full Quantum Gravity. Our proposal relies on the central dogma of black hole physics. It considers recent developments, such as replica wormholes and entanglement wedge reconstruction, to provide a new framework for understanding the nature of black hole horizons in full Quantum Gravity.

Strong Angular Oscillation of Rotationally Resolved Differential Cross Section in the H + HD → H2 + D Reaction at the Collision Energy of 2.07 eV: Evidence of Geometric Phase Effects.

Geometric phase (GP) effects in chemical reactions are subtle quantum phenomena that are challenging to identify. In this work, we report a joint experimental and theoretical study of the H + HD → H2 + D reaction at a collision energy of 2.07 eV, which is far below the energy of the conical intersection of 2.53 eV. The rotationally state-resolved differential cross sections were measured by a crossed-beam experiment with the scheme of D-atom Rydberg tagging time-of-flight detection. Experimental angular distributions of three rotational states of H2 products exhibit notable variation near the backward scattering direction. Time-dependent quantum mechanics calculations (TDQMs) were carried out at the same collision energy, with and without the inclusion of GP. The experimental angular distributions are in good agreement with TDQM results with the inclusion of GP but do not agree with TDQM results without the inclusion of GP. This work demonstrates the existence of GP effects at energy far below the conical intersection.

MISATO: machine learning dataset of protein-ligand complexes for structure-based drug discovery.

Large language models have greatly enhanced our ability to understand biology and chemistry, yet robust methods for structure-based drug discovery, quantum chemistry and structural biology are still sparse. Precise biomolecule-ligand interaction datasets are urgently needed for large language models. To address this, we present MISATO, a dataset that combines quantum mechanical properties of small molecules and associated molecular dynamics simulations of ~20,000 experimental protein-ligand complexes with extensive validation of experimental data. Starting from the existing experimental structures, semi-empirical quantum mechanics was used to systematically refine these structures. A large collection of molecular dynamics traces of protein-ligand complexes in explicit water is included, accumulating over 170 μs. We give examples of machine learning (ML) baseline models proving an improvement of accuracy by employing our data. An easy entry point for ML experts is provided to enable the next generation of drug discovery artificial intelligence models.

Order-N calculations for thermoelectric power factor based on linear response theory.

We present an order-N quantum transport calculation methodology to evaluate thermoelectric transport coefficients, such as electric conductivity and Seebeck coefficient. Different from a conventional method using the electric conductivity spectrum, it obtains the coefficients directly from the correlation function between heat and electric current based on linear response theory. As an example, we apply the methodology to a two-dimensional square-lattice model with static disorder and confirm that the calculated results are consistent with those obtained by the conventional method. The proposed methodology provides an effective approach to evaluate the thermoelectric performance of micron-scale materials based on quantum mechanics from an atomistic viewpoint.&#xD.

Spooky action at a distance? A two-phase study into learners’ views of quantum entanglement

Quantum entanglement is a challenging concept within the field of physics education, often eluding a full grasp by both educators and learners alike. In this paper, we report findings from a two-phase empirical study into the views of entanglement held by pre-service physics teachers and physics students from various universities. In the first phase, we utilized a questionnaire consisting of open-ended questions which was completed by 31 pre-service physics teachers. The study participants’ ideas were explored using qualitative content analysis which led to the creation of rating scale items used in study phase 2. These items were administered to a broader cohort including 73 physics university students in order to capture the learners’ agreement or disagreement with the questionnaire statements, and hence, helped to validate and substantiate the in-depth insights from study phase 1. Key findings revealed widespread accurate notions, like the need to consider the entire system when examining entangled states. However, less elaborated views were also identified, including ideas such as that measurements of entangled states always show perfect (anti-)correlation. Another striking observation was the confusion between quantum entanglement and superposition. In the case of quantum teleportation, many participants seemed to have a basic grasp of the concept, although a number of misconceptions were apparent, notably the idea that quantum entanglement enables faster-than-light communication. Practically, the findings can assist educators in anticipating and addressing widespread (mis-)conceptions, paving the way for more effective instruction in quantum mechanics and its real-world applications, such as quantum cryptography and computing.

PointGAT: A Quantum Chemical Property Prediction Model Integrating Graph Attention and 3D Geometry.

Predicting quantum chemical properties is a fundamental challenge for computational chemistry. While the development of graph neural networks has advanced molecular representation learning and property prediction, their performance could be further enhanced by incorporating three-dimensional (3D) structural geometry into two-dimensional (2D) molecular graph representation. In this study, we introduce the PointGAT model for quantum molecular property prediction, which integrates 3D molecular coordinates with graph-attention modeling. Comparison with other current models in molecular prediction tasks showed that PointGAT could provide higher predictive accuracy in various benchmark data sets from MoleculeNet, including ESOL, FreeSolv, Lipop, HIV, and 6 out of 12 tasks of the QM9 data set. To further examine PointGAT prediction of quantum mechanical (QM) energies, we constructed a C10 data set comprising 11,841 charged and chiral carbocation intermediates with QM energies calculated at the DM21/6-31G*//B3LYP/6-31G* levels. Notably, PointGAT achieved an R2 value of 0.950 and an MAE of 1.616 kcal/mol, outperforming even the best-performing graph neural network model with a reduction of 0.216 kcal/mol in MAE and an improvement of 0.050 in R2. Additional ablation studies indicated that incorporating molecular geometry into the model resulted in markedly higher predictive accuracy, reducing the MAE value from 1.802 to 1.616 kcal/mol. Moreover, visualization of PointGAT atomic attention weights suggested its predictions were interpretable. Findings in this study support the application of PointGAT as a powerful and versatile tool for quantum chemical property prediction that can facilitate high-accuracy modeling for fundamental exploration of chemical space as well as drug design and molecular engineering.

Quantum physics: A better model to understand consciousness-related brain functions

With the development of quantum mechanics, it is applied to different fields, including biology. As intricate as human brains, quantum physics is replacing classical physics in explaining consciousness-related brain functions. The bilayer phospholipid membrane enables neurons in the brain to store and protect quantum information, and the abundance of 1/2-spin phosphorous creates potential for quantum entanglement that allows information to transfer along long distances and process consciousness. Scientists have used Schrdinger's cat thought experiment to explain how the uncertain and superimposed states in quantum physics can be applied to our decision-making behavior with conditions of "Yes" or "No." Scientists also conducted experiments to witness the quantum entanglement of particles in the brain. The observation of the phenomenon broke the pre-assumption that quantum entanglement is too fragile to occur in the chaotic environment in human brains, and it allows the possibility of ongoing conscious processing there. To further understand the decision-making mechanism, physicists should also integrate the knowledge in neuroscience, psychology, sociology, and other interdisciplinary subjects.

Quantum work: Reconciling quantum mechanics and thermodynamics

It has been claimed that no protocol for measuring quantum work can satisfy standard physical principles, casting doubts on the compatibility between quantum mechanics, thermodynamics, and the classical limit. In this Letter, we present a solution for this incompatibility. We demonstrate that the standard formulation of these principles fails to address the classical limit properly. By proposing changes in this direction, we prove that all the essential principles can be satisfied when work is defined as a quantum observable, reconciling quantum work statistics and thermodynamics. Published by the American Physical Society 2024

An algebraic formulation of nonassociative quantum mechanics

Abstract We develop a version of quantum mechanics that can handle nonassociative algebras of observables and which reduces to standard quantum theory in the traditional associative setting. Our algebraic approach is naturally probabilistic and is based on using the universal enveloping algebra of a general nonassociative algebra to introduce a generalized notion of associative composition product. We formulate properties of states together with notions of trace, and use them to develop GNS constructions. We describe Heisenberg and Schrödinger pictures of completely positive dynamics, and we illustrate our formalism on the explicit examples of finite-dimensional matrix Jordan algebras as well as the octonion algebra.

Does Quantum Mechanics Require “Conspiracy”?

Quantum states containing records of incompatible outcomes of quantum measurements are valid states in the tensor-product Hilbert space. Since they contain false records, they conflict with the Born rule and with our observations. I show that excluding them requires a fine-tuning to an extremely restricted subspace of the Hilbert space that seems “conspiratorial”, in the sense that (1) it seems to depend on future events that involve records (including measurement settings) and on the dynamical law (normally thought to be independent of the initial conditions), and (2) it violates Statistical Independence, even when it is valid in the context of Bell’s theorem. To solve the puzzle, I build a model in which, by changing the dynamical law, the same initial conditions can lead to different histories in which the validity of records is relative to the new dynamical law. This relative validity of the records may restore causality, but the initial conditions still must depend, at least partially, on the dynamical law. While violations of Statistical Independence are often seen as non-scientific, they turn out to be needed to ensure the validity of records and our own memories and, by this, of science itself. A Past Hypothesis is needed to ensure the existence of records and turns out to require violations of Statistical Independence. It is not excluded that its explanation, still unknown, ensures such violations in the way needed by local interpretations of quantum mechanics. I suggest that an as-yet unknown law or superselection rule may restrict the full tensor-product Hilbert space to the very special subspace required by the validity of records and the Past Hypothesis.

On the construction of various soliton solutions of two space-time fractional nonlinear models

Abstract In this article, we investigate a couple of nonlinear fractional models of eminent interests subsequently the conformable derivative sense is used to designate the fractional order derivatives. The given structures are transformed into nonlinear ordinary differential equations of integer order, and the extended simple equation technique is then employed to solve the resulting equations. Initially, the nonlinear space time fractional Klein–Gordon equation is considered emerging from quantum and classical relativistic mechanics, which have application in plasma physics, dispersive wave phenomena, quantum field theory, and optical fibres. Later, the (2 + 1)-dimensional time fractional Zoomeron equation is analysed which is convenient to explore the innovative phenomena related to boomerons and trappons. As a result, various new soliton solutions are successfully established. The reported results offer a key implementation for analysing the soliton solutions of nonlinear fractional models which are extremely encouraging arising in the recent era of science and engineering. The 3D simulations have been carried out to demonstrate dynamics of the various soliton solutions for a given set of parameters.

Perspective: Probing elasto-quantum materials with X-ray techniques and in situ anisotropic strain.

Anisotropic lattice deformation plays an important role in the quantum mechanics of solid state physics. The possibility of mediating the competition and cooperation among different order parameters by applying in situ strain/stress on quantum materials has led to discoveries of a variety of elasto-quantum effects on emergent phenomena. It has become increasingly critical to have the capability of combining the in situ strain tuning with X-ray techniques, especially those based on synchrotrons, to probe the microscopic elasto-responses of the lattice, spin, charge, and orbital degrees of freedom. Herein, we briefly review the recent studies that embarked on utilizing elasto-X-ray characterizations on representative material systems and demonstrated the emerging opportunities enabled by this method. With that, we further discuss the promising prospect in this rising area of quantum materials research and the bright future of elasto-X-ray techniques.&#xD.

Copper(II) coordination to the intrinsically disordered region of SARS-CoV-2 Nsp1

The intrinsically disordered C-terminal peptide region of severe acute respiratory syndrome coronavirus 2 nonstructural protein-1 (Nsp1-CT) inhibits host protein synthesis by blocking messenger RNA (mRNA) access to the 40S ribosome entrance tunnel. Aqueous copper(II) ions bind to the disordered peptide with micromolar affinity, creating a possible strategy to restore protein synthesis during host infection. Electron paramagnetic resonance (EPR) and tryptophan fluorescence measurements on a 10-residue model of the disordered protein region (Nsp1-CT 10 ), combined with advanced quantum mechanics calculations, suggest that the peptide binds to copper(II) as a multidentate ligand. Two optimized computational models of the copper(II)-peptide complexes were derived: One corresponding to pH 6.5 and the other describing the complex at pH 7.5 to 8.5. Simulated EPR spectra based on the calculated model structures are in good agreement with experimental spectra.

Study on the adsorption/desorption characteristics and dynamic diffusion mechanism of rare earth hydrated ions on the kaolinite (001) surface

Coal gangue (CG) contains abundant rare earth elements (REEs), which is a potential REE resource. REEs are mainly present in clay minerals as hydrates. The adsorption, desorption, and diffusion of REEs-hydrates on the surface of clay minerals are the key to regulating the leaching effect of REEs. The paper focuses on the typical clay minerals kaolinite and REEs-hydrates and combines quantum mechanics and molecular dynamics methods to systematically study the adsorption, desorption, and dynamic diffusion behavior of REEs-hydrates in acid solution. The research results indicate that stable REEs-hydrates La(H2O)9 and Y(H2O)7 are formed, with ion bonds between REEs and water molecules. La(H2O)9 and Y(H2O)7 mainly interact with the kaolinite (001) surface through hydrogen bonding. Competitive adsorption is formed between water molecules, hydrated hydrogen ions, and REEs-hydrates. Water molecules and hydrated hydrogen ions occupy the adsorption active sites of REEs-hydrates and form a dense water molecular layer on the surface. The distance between H3O+ and REEs-hydrates and the number of H3O+ in the solvent layer affect the desorption and diffusion behavior of hydrates. The bonding law, dynamic desorption, and diffusion mechanism of REEs-hydrates can provide meaningful references for selective leaching of REEs from CG.

Do qubits dream of entangled sheep? Quantum measurement without classical output

Abstract Quantum mechanics is usually formulated with an implicit assumption that agents who can observe and interact with the world are external to it and have a classical memory. However, there is no accepted way to define the quantum-classical cut and no a priori reason to rule out fully quantum agents with coherent quantum memories. In this work, we introduce an entirely quantum notion of measurement, called a sensation, to account for quantum agents that experience the world through quantum sensors. Sensations eschew probabilities and instead describe a deterministic flow of quantum information. We quantify the information gain and disturbance of a sensation using concepts from quantum information theory and find that sensations always disturb at least as much as they inform. Viewing measurements as sensations could lead to a new understanding of quantum theory in general and to new results in the context of quantum networks.

Innovative modeling of monolayer puckered arsenene: Bridging quantum mechanics and finite element analysis

Current study presents a novel hybrid approach combining finite element modeling and density functional theory calculations to investigate the mechanical properties of monolayer puckered arsenene. The multiscale analysis in this study leverages finite element analysis as a distinctive approach, complementing the nano‐scale capabilities of density functional theory and molecular dynamics by overcoming limitations faced by these two methods in representing complex scenarios. Furthermore, finite element analysis demonstrates computational efficiency for larger structures, making it suitable for systems where atomistic simulations may be impractical. This hybrid methodology offers a unique framework for accurately predicting key properties, including elastic modulus and buckling force, by synergistically integrating the strengths of both computational techniques. In addition to demonstrating the effectiveness of our approach in accurately capturing material behavior, our findings shed light on fundamental aspects of nanoscale mechanics, with implications for various applications in nanotechnology, materials science, and structural engineering. By providing a deeper understanding of the mechanical response of 2D materials, our research contributes to advancing the field of nanoscale materials engineering and informs the design of innovative nanostructures with tailored mechanical properties.

Taking on a new meaning of physics mathematization for teaching in teacher education processes

This is a documented reflection that seeks to characterize an alternative conception of the ‘mathematization of physics for teaching’. The reflection was made on the academic production of the research group ‘Teaching and learning of physics’. This group has posed a sequence of research questions has been raised to find out how physics teachers understand the relationship between physics and mathematics in the physics teaching process. In 2003 they studied the idea of ‘mathematical beauty’ in the early days of quantum mechanics, suggesting that there would be a difference between the way scientists assume the physical/mathematical relationship and the way physics is taught. In 2010, they wondered if there would be research in this field that would allow transformations in teaching focused on equations as the set of mathematical–physical relationships, finding that there are at least three trends. In 2019, they verified that despite the research in the literature, many students continue with the same reductionist idea about this relationship. In 2020, they made a proposal, showing a possibility of educating the teacher’s thinking for new understandings in this regard. The main conclusion is that it is possible to develop mathematization processes in the classroom from three specific phases that educate scientific thinking. The first phase tries to make the student aware of the existence of phenomenology and describe it. The second phase educates the study of nature in a systematic way, building the meaning of the organization of a physical system. The third phase promotes explanation and argument so that students achieve an explanatory model. These phases are configured as a criterion to guide the sequence of activities in a class, a set of classes or a complete course and have been worked on and tested in ‘physics didactics’ courses in a physics teacher training course.

Counting \\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\mathcal{N}$$\\end{document} = 8 black holes as algebraic varieties

We calculate the helicity trace index B14 for \\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\mathcal{N}$$\\end{document} = 8 pure D-brane black holes using various techniques of computational algebraic geometry and find perfect agreement with the existing results in the literature. For these black holes, microstate counting is equivalent to finding the number of supersymmetric vacua of a multi-variable supersymmetric quantum mechanics which in turn is equivalent to solving a set of multi-variable polynomial equations modulo gauge symmetries. We explore four different techniques to solve a set of polynomial equations, namely Newton Polytopes, Homotopy continuation, Monodromy and Hilbert series. The first three methods rely on a mixture of symbolic and high precision numerics whereas the Hilbert series is symbolic and admit a gauge invariant analysis. Furthermore, exploiting various exchange symmetries, we show that quartic and higher order terms are absent in the potential, which if present would have spoiled the counting. Incorporating recent developments in algebraic geometry focusing on computational algorithms, we have extended the scope of one of the authors previous works [1, 2] and presented a new perspective for the black hole microstate counting problem. This further establishes the pure D-brane system as a consistent model, bringing us a step closer to \\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\mathcal{N}$$\\end{document} = 2 black hole microstate counting.

An approach to calculate Franck-Condon factors involving anharmonic potentials using harmonic oscillator bases

Abstract In this contribution an approach to calculate Franck-Condon factors (FCFs) is presented. The method is based on the knowledge of the quantum harmonic oscillator system, a familiar system included in any course of quantum mechanics. The advantage of this approach is that it is possible to calculate Franck-Condon factors associated with general potentials based on the knowledge of the harmonic oscillator theory. First the coordinate and momentum representations are introduced. Based on this concept, the discrete variable representation (DVR) is proposed, which allows the Franck-Condon factors to be calculated in a simple form. This method takes advantage of the momentum as generator of translations to include the displacement of the potentials. The calculation of the FCFs is exemplified for transitions involving the ground state X 1Σ+ g and the excited state a 1Πg of the diatomic molecule 14N2.