Abstract Chemistry is about the atom and molecule, motion of which follows quantum mechanics established 100 years ago by Werner Heisenberg, inspired by a number of milestone findings including Max Planck’s first quanta concept for black body radiation, Albert Einstein’s photon concept for photoelectric effect and oscillator quanta for heat capacity of solid, and Niels Bohr’s quantum model for atomic structure. Independently, inspired by Louis de Broglie’s particle-wave duality, Erwin Schrödinger established wave mechanics, which is shown to be equivalent to Heisenberg’s mechanics by Paul Dirac. The latter further established the relativistic quantum mechanics, and then claimed that the underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that the exact application of these laws lead to equations much too complicated to be soluble. In the occasion of celebrating The International Year of Quantum Science and Technology (IYQ 2025, quantum2025.org), we will present a heuristic review of the development of quantum theory and its application to chemistry, namely, quantum chemistry (QC). Then, we will discuss some of the current challenges and the future developments, especially on the quantum computing for quantum chemistry (QCQC).
Abstract Chemistry is about the atom and molecule, motion of which follows quantum mechanics established 100 years ago by Werner Heisenberg, inspired by a number of milestone findings including Max Planck’s first quanta concept for black body radiation, Albert Einstein’s photon concept for photoelectric effect and oscillator quanta for heat capacity of solid, and Niels Bohr’s quantum model for atomic structure. Independently, inspired by Louis de Broglie’s particle-wave duality, Erwin Schrödinger established wave mechanics, which is shown to be equivalent to Heisenberg’s mechanics by Paul Dirac. The latter further established the relativistic quantum mechanics, and then claimed that the underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that the exact application of these laws lead to equations much too complicated to be soluble. In the occasion of celebrating The International Year of Quantum Science and Technology (IYQ 2025, quantum2025.org), we will present a heuristic review of the development of quantum theory and its application to chemistry, namely, quantum chemistry (QC). Then, we will discuss some of the current challenges and the future developments, especially on the quantum computing for quantum chemistry (QCQC).
The United Nations General Assembly has officially designated 2025 as the International Year of Quantum Science and Technology (IYQ). This global initiative, supported by UNESCO and co-sponsored by several countries, marks the centenary of quantum sciences, which encompass quantum mechanics, quantum chemistry, and related fields. These disciplines serve as the foundation for fundamental research across the natural sciences. Quantum mechanics provides the theoretical framework for understanding matter and energy at the microscopic scale. While public celebrations of the International Year of Quantum Science and Technology often showcase quantum technologies to engage a broader audience, it is crucial to remember that the emergence of quantum theory primarily represented a ground-breaking shift in the basic sciences. This article explores the complex relationship between quantum mechanics and concepts of traditional chemistry, particularly concerning the microscopic world of atoms and molecules. It highlights how quantum mechanics, a holistic and nonlocal theory, features concepts such as entanglement and the indistinguishability of components that challenge classical chemical notions of distinct interatomic interactions and well-defined molecular structures. While quantum mechanics excels at determining the overall stability and dynamics of the system, the article explains that quantum chemistry relies on the classical Born-Oppenheimer approximation to maintain the view of local interactions and identifiable atoms within a molecule. Then, the article discusses the historical development and limitations of transition state theory in explaining chemical reactions, highlighting chemistry’s specific focus on bond breaking and bond making as a fundamental explanatory principle.
2025 is the year UNESCO selected to celebrate 100 years of this novel science, quantum mechanics, based on Heisenberg’s “uncertainty principle” discovery. However, quantum mechanics began with the discovery of quantum packets of energy emission formulated by the German physicist Max Planck, and it incorporated additional discoveries and principles from Albert Einstein, Niels Bohr, Heisenberg, Pauli, de Broglie, and many others in the early 1900s. Since then, many advancements and breakthroughs have been made. Such scientific contributions have influenced the culture and technology of humanity from the 20th century onwards, with the first quantum revolutions bringing innovations in technology and engineering, including the omnipresent light amplification by stimulated emission of radiation (Laser), magnetic resonance imaging (MRI), microprocessor manufacturing and design for computers and nuclear energy. Thus, at the beginning of the Second Quantum Revolution in the 21st century, amid a new wave of novel quantum technologies promising to create the 5th Industrial Revolution and transform humanity, a brief history of these marvellous sciences is condensed, connecting the wonders of the new quantum technogenesis that is being forged, linking its past with classical mechanics and also with novel relativistic mechanics. Understanding these developments highlights the significance of quantum technologies shaping our future and what lies ahead for us. This article explores technologies that are presently under research and development (R&D) in the quantum physics realm, including quantum computing, quantum cryptography, quantum sensing and metrology, and quantum simulation. It also discusses emerging careers in the quantum field and the unresolved mysteries that continue to challenge scientists. The discussion follows the ancient griot tradition of storytelling, a method that the distinguished physicist, great professor, and Nobel laureate Richard Feynman encouraged us to use to explain complex scientific ideas.
Quantum physics joined the mainstream in the 1920s and 1930s with the general acceptance of the theories of Max Planck, Albert Einstein, Niels Bohr (1885-1962), Erwin Schrödinger (1887-1961), Werner Heisenberg (1901-1976), Paul Dirac (1902-1984), and many other established physicists. Quantum computing is based on quantum physics, with all of its special behaviors and unusual limits. Therefore, quantum computing deals with the behaviors of atomic and subatomic particles. These behaviors are irreducibly random and the measurement of particle characteristics simultaneously, such as position and momentum, to an arbitrary precision is impossible. That is, physical phenomena of small particles do not agree often with our classical intuition. The unusual behavior results from features of quantum mechanics called superposition and interference. In the early 1980s, Richard Feynman (1918-1988) noted that there seemed to be fundamental difficulties in simulating quantum mechanical systems on digital computers, and further suggested that having computers based on the principles of quantum mechanics would overcome those difficulties. Devices that perform quantum information processing are known as quantum computers.
Toward the end of the nineteenth century, it became clear that some experiments cannot be explained on the basis of known physics, now referred to as classical physics. In 1900, Max Planck was able to correctly describe the distribution of blackbody radiation energy as a function of wavelength λ or frequency ν = c/λ. He had to accept the existence of energy packets (quanta) with energy E = hν. A few years later, Albert Einstein found that this unexpected relation between energy and frequency is also necessary in order to understand photoemission from metallic surfaces. A decade later, Niels Bohr arrived at the correct equation for the electronic spectrum of the hydrogen atom by applying “quantum conditions” on the motion of the electron around the nucleus and the Planck’s relation E = hν on the energy difference between the energy levels (1916). A decade later, Heisenberg, Born, and Jordan introduced “quantum mechanics” and de Broglie and Schrödinger (1925-1926) introduced “wave mechanics.”
Quantum mechanics deals with the behaviour of matter and light on the atomic and subatomic scale. It attempts to describe and account for the properties of molecules and atoms and their constituents--electrons, protons, neutrons, and other more esoteric particles such as quarks and gluons. Its concepts frequently conflict with common-sense notions derived from observations of the everyday world. Quantum mechanics has attracted some of the ablest scientists of the 20th century, and they have erected what is perhaps the finest intellectual edifice of the period. Quantum mechanics is concerned with phenomena that are so small-scale that they cannot be described in classical terms. The history of quantum mechanics may be divided into three main periods. The first began with Planck's theory of black-body radiation in 1900; it may be described as the period in which the validity of Planck's constant was demonstrated but its real meaning was not fully understood. The second period began with the quantum theory of atomic structure and spectra proposed by Niels Bohr in 1913. True quantum mechanics appeared in 1926, reaching fruition nearly simultaneously in a variety of forms--namely, the matrix theory of Max Born and Werner Heisenberg, the wave mechanics of Louis V. de Broglie and Erwin Schrodinger, and the transformation theory of P.A.M. Dirac and Pascual Jordan.
Our modern understanding of atoms, molecules, solids, atomic nuclei, and elementary particles is largely based on quantum mechanics. Quantum mechanics grew in the mid-1920s out of two independent developments: the matrix mechanics of Werner and the wave mechanics of Erwin Schrödinger. For the most part this chapter follows the path of wave mechanics, which is more convenient for all but the simplest calculations. The general principles of the wave mechanical formulation of quantum mechanics are laid out and provide a basis for the discussion of spin, identical particles. and scattering processes. The general principles are supplemented with the canonical formalism to work out the Schrödinger equation for charged particles in a general electromagnetic field. The chapter ends with the unification of the approaches of wave and matrix mechanics by Paul Dirac, and a modern approach, known as Hilbert space, is briefly described.