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Computational chemical methods in solid-state physics follow the same approach as they do for molecules, but with two differences. First, the translational
Computational chemical methods in solid-state physics
Computational_chemical_methods_in_solid-state_physics
Semi-empirical quantum chemistry method – Method in quantum chemistry Computational chemical methods in solid-state physics, with periodic boundary conditions
List of quantum chemistry and solid-state physics software
List_of_quantum_chemistry_and_solid-state_physics_software
Field of algorithmic training
chemical compounds/molecules and solids, computational chemistry/cheminformatics, molecular mechanics simulations, computational chemical methods in solid-state
Computational_engineering
Branch of chemistry
Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. It uses methods of theoretical
Computational_chemistry
Subdiscipline of chemistry and physics
Solid-state physics or Condensed matter physics Surface science Van der Waals molecule Detail for CIP Code 40.0508 "Introduction to chemical physics.
Chemical_physics
Progress in Optics Computational Materials Science Computer Physics Communications International Journal of Modern Physics C (computational physics, physical
List_of_physics_journals
Non-crystalline solid
In condensed matter physics and materials science, an amorphous solid (from Ancient Greek ᾰ̓ (a) 'without' and μορφή (morphḗ) 'shape, form'), or non-crystalline
Amorphous_solid
State of matter
Earth's atmosphere, as well. Solid-state physics is the study of rigid matter, or solids, through methods such as solid-state chemistry, quantum mechanics
Solid
Overview of and topical guide to physics
to biological phenomenon. Chemical physics – the branch of physics that studies chemical processes. Computational physics – study and implementation
Outline_of_physics
Approximation method in quantum physics
In computational physics and chemistry, the Hartree–Fock (HF) method is used for approximating the wave function and the energy of a quantum many-body
Hartree–Fock_method
Scientific subjects
processes chemical physics, the science of physical relations in chemistry computational physics, the application of computers and numerical methods to physical
Branches_of_physics
Scientific field of study
technologies. For example, advances in the understanding of electromagnetism, solid-state physics, and nuclear physics led directly to the development of
Physics
chemistry methods Computational chemical methods in solid state physics, with periodic boundary conditions Valence bond programs "Chemical.AI". chemical.ai.
List of computer-assisted organic synthesis software
List_of_computer-assisted_organic_synthesis_software
Probabilistic problem-solving algorithm
Monte Carlo methods, also called the Monte Carlo experiments or Monte Carlo simulations, are a broad class of computational algorithms based on repeated
Monte_Carlo_method
Branch of thermodynamics
extrapolation of the properties of metastable allotropes of the chemical elements. The computational modeling of metal-based phase diagrams, which dates back
Computational_thermodynamics
Branch of physics
Condensed matter physics is the field of physics that deals with the macroscopic and microscopic physical properties of matter, especially the solid and liquid
Condensed_matter_physics
Hierarchical outline list of articles related to the physical sciences
a constant velocity. History of solid state physics – history of the study of rigid matter, or solids, through methods such as quantum mechanics, crystallography
Outline_of_physical_science
Numerical method
Element Method taking heat transfer, chemical reaction and coupling to CFD and FEM into account. Discrete element methods are relatively computationally intensive
Discrete_element_method
Research of materials
quantum chemistry or quantum physics. Solid-state physics, solid-state chemistry and physical chemistry are also involved in the study of bonding and structure
Materials_science
Chemistry based on quantum physics
systems Quantum computational chemistry – Computer simulation of chemical systems List of quantum chemistry and solid-state physics software QMC@Home –
Quantum_chemistry
Research institute in Stuttgart, Germany
The Max Planck Institute for Solid State Research (German: Max-Planck-Institut für Festkörperforschung) was founded in 1969 and is one of the 84 institutes
Max Planck Institute for Solid State Research
Max_Planck_Institute_for_Solid_State_Research
Lists of software used in various branches of engineering
and solid-state physics software List of computational fluid dynamics software List of computational materials science software List of computational physics
Lists_of_engineering_software
Analysis and solving of problems that involve fluid flows
Computational fluid dynamics (CFD) is a branch of both fluid mechanics and computational physics that uses numerical analysis and data structures to analyze
Computational_fluid_dynamics
Subdivisions of science defined by their scope
machine learning, computational biology, computational economics, computational geometry, and computational number theory and algebra. Work in this field is
Branches_of_science
Solid state physics calculation technique
augmented-plane-wave methods, and allows for density functional theory calculations to be performed with greater computational efficiency. Valence wavefunctions
Projector augmented wave method
Projector_augmented_wave_method
American scientist (born 1933)
coining the term polariton for a quasiparticle that appears in solid-state physics. He wrote: "The polarization field 'particles' analogous to photons
John_Hopfield
Chinese-American physicist
Physics and Astronomy at the University of California, Los Angeles and a member of the California NanoSystems Institute. He pioneered computational microscopy
Jianwei_Miao
Study of physics on quintillionth-second timescales
processes. Solid-state physics: investigation of exciton dynamics in advanced 2D materials, petahertz charge carrier motion in solids, spin dynamics in ferromagnetic
Attosecond_physics
Computational Materials Science Computational Science & Discovery Computational aeroacoustics Computational chemical methods in solid-state physics Computational
Index_of_physics_articles_(C)
American mathematician
needed] He received a BSc in physics and mathematics from Pittsburg State University in 1980, an MA in mathematics and an MSc in physics from the University
Stephen_Wiggins
Study of matter-light interactions at small scales
steps towards atomic physics was the recognition that matter was composed of atoms, in modern terms the basic unit of a chemical element. This theory
Atomic, molecular, and optical physics
Atomic,_molecular,_and_optical_physics
Overview of and topical guide to chemistry
their chemical composition and structure. Analytical chemistry incorporates standardized experimental methods in chemistry. These methods may be used in all
Outline_of_chemistry
Model of intermolecular interactions
In computational chemistry, molecular physics, and physical chemistry, the Lennard-Jones potential (also termed the LJ potential or 12-6 potential; named
Lennard-Jones_potential
exhibit dual ionic/electronic conduction, essential for solid oxide fuel cell electrodes and solid-state batteries. Charge transport mechanisms involve hopping
Energy_materials
Basis sets used in quantum chemistry
sets used in computational chemistry, more specifically in ab initio quantum chemistry methods, to calculate the molecular orbitals of chemical systems
STO-nG_basis_sets
Equation describing a state of matter under a given set of conditions
In physics and chemistry, an equation of state is a thermodynamic equation relating state variables, which describe the state of matter under a given
Equation_of_state
Method of hydrodynamics simulation
Smoothed-particle hydrodynamics (SPH) is a computational method used for simulating the mechanics of continuum media, such as solid mechanics and fluid flows. It was
Smoothed-particle hydrodynamics
Smoothed-particle_hydrodynamics
Association of atoms to form chemical compounds
James, H.H.; Coolidge, A S. (1933). "The Ground State of the Hydrogen Molecule". Journal of Chemical Physics. 1 (12): 825–835. Bibcode:1933JChPh...1..825J
Chemical_bond
Computational quantum mechanical modelling method to investigate electronic structure
available in condensed-matter physics, computational physics, and computational chemistry. DFT has been very popular for calculations in solid-state physics since
Density_functional_theory
States of matter for water as a solid
"Connection between liquid and non-crystalline solid phases in water". The Journal of Chemical Physics. 153 (10): 104503. Bibcode:2020JChPh.153j4503M
Phases_of_ice
Physics of many interacting particles
In physics, statistical mechanics is a mathematical framework that applies statistical methods and probability theory to large assemblies of microscopic
Statistical_mechanics
Computational chemistry software package
(CPMD) refers to either a method used in molecular dynamics (also known as the Car–Parrinello method) or the computational chemistry software package
Car–Parrinello molecular dynamics
Car–Parrinello_molecular_dynamics
Computing by new or unusual methods
of unconventional computing methods that use physical objects to perform computation. Reservoir computing is a computational framework derived from recurrent
Unconventional_computing
Academic fields of study or professions
chemistry Computational mathematics Computational neuroscience Computational number theory Computational physics Computer-aided engineering Computational fluid
Outline of academic disciplines
Outline_of_academic_disciplines
composition, has been a goal of the physical sciences since the 1950s. Computational methods employed include simulated annealing, evolutionary algorithms, distributed
Crystal_structure_prediction
State of matter
of matter in a well-known paper in 1879. Plasma is called the fourth state of matter after solid, liquid, and gas. It is a state of matter in which an
Plasma_(physics)
Uranium-Oxygen compound
The solid may be obtained by heating uranyl nitrate to 400 °C. Its most commonly encountered polymorph is amorphous UO3. There are three methods to generate
Uranium_trioxide
Ability of a solid material to exist in more than one form or crystal structure
compound in the solid state." These defining facts imply that polymorphism involves changes in physical properties but cannot include chemical change.
Crystal_polymorphism
Subfield of condensed matter physics
matter," received the Nobel Prize in Physics in 1991 for discovering that methods developed for studying order phenomena in simple systems can be generalized
Soft_matter
Methods used to find numerical solutions of ordinary differential equations
Numerical methods for ordinary differential equations are methods used to find numerical approximations to the solutions of ordinary differential equations
Numerical methods for ordinary differential equations
Numerical_methods_for_ordinary_differential_equations
Class of computational fluid dynamics methods
(Hardy-Pomeau-Pazzis and Frisch-Hasslacher-Pomeau models), is a class of computational fluid dynamics (CFD) methods for fluid simulation. Instead of solving the Navier–Stokes
Lattice_Boltzmann_methods
DNA / RNA sequencing technique
(July 2009). "Single-molecule protein unfolding in solid state nanopores". Journal of the American Chemical Society. 131 (26): 9287–97. Bibcode:2009JAChS
Nanopore_sequencing
Chemical substance not composed of simpler ones
especially important in chemical engineering. A commonly used basic distinction among the elements is their state of matter (phase), whether solid, liquid, or
Chemical_element
Theories, models and concepts that go back to the quantum hypothesis of Max Planck
14–11 ff), integrated circuits, which are follow-on technology in solid-state physics (vol II, pp. 8–6), and lasers (vol III, pp. 9–13). Pauling, Linus;
Applications of quantum mechanics
Applications_of_quantum_mechanics
Five crystals arranged around a common axis
ISSN 0021-8979. de Wit, R. (1972). "Partial disclinations". Journal of Physics C: Solid State Physics. 5 (5): 529–534. Bibcode:1972JPhC....5..529D. doi:10.1088/0022-3719/5/5/004
Fiveling
Method in quantum chemistry
chemistry and solid-state physics software Hückel, Erich (1931). "Quantentheoretische Beiträge zum Benzolproblem I". Zeitschrift für Physik (in German). 70
Semi-empirical quantum chemistry method
Semi-empirical_quantum_chemistry_method
Scientific study of matter's behavior and properties
the nature of chemical bonds in chemical compounds. In the scope of its subject, chemistry occupies an intermediate position between physics and biology
Chemistry
Mechanism of spontaneous symmetry breaking
and solid-state physics, and materials science. The effect is named for Hermann Arthur Jahn and Edward Teller, who first reported studies about it in 1937
Jahn–Teller_effect
Medical institute in Heidelberg, Germany
Max Planck Institute in 1948. Its original goal was to apply the methods of Physics and Chemistry to basic medical research, e.g. radiation therapy for
Max Planck Institute for Medical Research
Max_Planck_Institute_for_Medical_Research
Describes the range of energies of an electron within the solid
In solid-state physics, the electronic band structure (or simply band structure) of a solid describes the range of energy levels that electrons may have
Electronic_band_structure
Study of dynamics of the Earth
& National Security Computational Infrastructure for Geodynamics Archived 17 May 2014 at the Wayback Machine Portals: Earth sciences Geology Physics
Geodynamics
American physicist (1900–1976)
molecules and solids. He also made major contributions to microwave electronics. He received a B.S. in physics from the University of Rochester in 1920 and
John_C._Slater
Computer hardware technology that uses quantum mechanics
irrelevant in program analysis. The "classical" in classical computation thus refers to the computational model, not to whether the microscopic physics of the
Quantum_computing
Singaporean Materials Scientist
use of high-throughput first-principles computational methods, in combination with machine learning techniques. In 2011, Yifei Mo, Shyue Ping Ong and Gerbrand
Shyue_Ping_Ong
Some of the major unsolved problems in physics are theoretical, meaning that existing theories are currently unable to explain certain observed phenomena
List of unsolved problems in physics
List_of_unsolved_problems_in_physics
Overview of and topical guide to natural science
nervous system. Chemical physics – branch of physics that studies chemical processes from the point of view of physics. Computational physics – study and
Outline_of_natural_science
Mode of arrangement of electrons in different shells of an atom
transition metal atoms: Coupled cluster and multireference methods". Journal of Chemical Physics. 125 (7): 074110. doi:10.1063/1.2335444. PMID 16942325.
Electron_configuration
Density functional theory methods. Free and open-source software portal List of quantum chemistry and solid-state physics software "v1.11 — June 2026"
PSI_(computational_chemistry)
Software for simulating ionic interactions with solid matter
"Displacement Damage in Irradiated Metals and Semiconductors" (PDF). In Ehrenfest, H.; Spaepen, F. (eds.). Solid State Physics. Vol. 51. New York: Academic
Stopping and Range of Ions in Matter
Stopping_and_Range_of_Ions_in_Matter
Mathematical function
In computational chemistry and molecular physics, Gaussian orbitals (also known as Gaussian type orbitals, GTOs or Gaussians) are functions used as atomic
Gaussian_orbital
Metal-organic framework material
Tian-ding; Jiang, Yan; Ding, Yi-hong (2019). "Computational screening of metal-substituted HKUST-1 catalysts for chemical fixation of carbon dioxide into epoxides"
HKUST-1
Type of metallic alloy
O'Connor et al. In their study, samples of Ti0.5Hf0.5Co0.5Ir0.5Sb1−xSnx were prepared using three different methods: a high-temperature solid state reaction
Heusler_compound
Concept in physics
Standard Solid State Pseudopotentials Hellmann, Hans (1935), "A New Approximation Method in the Problem of Many Electrons", Journal of Chemical Physics, vol
Pseudopotential
Small localized object
particles representing stars are used to model galaxy formation. In computational physics, N-body simulations (also called N-particle simulations) are simulations
Particle
Austrian physicist
the Institute for Solid State Physics. In 2000, he was awarded an assistant professorship of the Swiss National Science Foundation. In June 2002 he became
Matthias_Troyer
Graph representation in quantum mechanics
extensive use of tensor-network ideas in quantum gravity. In computational condensed matter physics, tensor network methods (DMRG and PEPS) set benchmark results
Tensor_network
theoretic computations. Computational statistics Computational synthetic geometry Computational topology Computer algebra see symbolic computation Conformal
Glossary of areas of mathematics
Glossary_of_areas_of_mathematics
Interactions between groups of atoms that do not arise from chemical bonds
In molecular physics and chemistry, the van der Waals force (sometimes van der Waals' force) is a distance-dependent interaction between atoms or molecules
Van_der_Waals_force
Quantum chemistry and physics software
quantum chemistry and solid state physics program package, written in Fortran 2008, to perform atomistic simulations of solid state, liquid, molecular,
CP2K
Italian professor of physics
studied polyamorphism in nanocrystals of silicon. Her group have used computational methods to evaluate the interactions of green tea with cardiac muscle and
Carla_Molteni
Professor and Chair of Computational Science at ETH Zurich, Switzerland; known for important contributions to computational methods and simulations for fluid
List of California Institute of Technology people
List_of_California_Institute_of_Technology_people
Ability of a liquid to maintain contact with a solid surface
outermost chemical groups of the solid. Differences in wettability between surfaces that are similar in structure are due to differences in the packing
Wetting
Sampling technique used in physics
Umbrella sampling is a technique in computational physics and chemistry, used to improve sampling of a system (or different systems) where ergodicity is
Umbrella_sampling
Granular material interaction simulation technique
simulation of the gas-solid flow in a fluidized bed by combining discrete particle method with computational fluid dynamics". Chemical Engineering Science
Extended discrete element method
Extended_discrete_element_method
Low-Density Gases
unified stochastic particle Bhatnagar-Gross-Krook and DSMC methods". Journal of Computational Physics. 424 109858. Bibcode:2021JCoPh.42409858F. doi:10.1016/j
Rarefied_gas_dynamics
Italian physicist (born 1945)
research laboratory in Zurich, and the Max Planck Institute for Solid State Research in Stuttgart, he was appointed Professor of Computational Science at the
Michele_Parrinello
film of solid benzene adhered. Thus the scientists could witness the equilibrium of the gas in contact with its solid state. Integral methods that can
Two-dimensional_gas
Computational chemistry software
quantum chemistry and solid-state physics software "Publisher's note: Sir John A. Pople, 1925-2004". Journal of Computational Chemistry. 25 (9): fmv–vii
Gaussian_(software)
Tabular arrangement of the chemical elements
of the chemical elements into rows ("periods") and columns ("groups"). An icon of chemistry, the periodic table is also widely used in physics and other
Periodic_table
State of matter
order in a process called crystallization, and the liquid transitions into a solid state. Although liquid water is abundant on Earth, this state of matter
Liquid
Practical application of mechanics
element method Finite difference method Other computational methods Experimental system analysis Dynamics (mechanics) Kinematics Vibrations of solids (basic)
Applied_mechanics
Concept in chemistry
Wannier functions in the study of solids. The IBO method entails molecular wave-functions calculated using self-consistent field (SCF) methods such as Kohn-Sham
Intrinsic_bond_orbitals
Disciplines into which the field of engineering is conventionally divided
scale. In the contemporary era, engineering is generally considered to consist of the major primary branches of biomedical engineering, chemical engineering
List_of_engineering_branches
protein structure prediction software List of quantum chemistry and solid-state physics software List of software for Monte Carlo molecular modeling List
Comparison of software for molecular mechanics modeling
Comparison_of_software_for_molecular_mechanics_modeling
taught at the Moscow Institute of Physics and Technology (MIPT), where he was a professor at the department of computational mathematics. From 1961 he worked
Grigory_Tirsky
Probabilistic algorithms to simulate quantum many-body systems
Quantum Monte Carlo encompasses a large family of computational methods whose common aim is the study of complex quantum systems. One of the major goals
Quantum_Monte_Carlo
Description of physical properties at the atomic and subatomic scale
neutrons, photons, and others). Solid-state physics and materials science are dependent upon quantum mechanics. In many aspects, modern technology operates
Quantum_mechanics
Spectroscopic technique
spectra. Quantum mechanical methods, computational chemistry and band structure of solids, are used to predict spectra in detail. The dependence of Raman
Raman_spectroscopy
Quantum chemistry software
variety of methods including semi-empirical, density functional theory, many-body perturbation, coupled cluster, and multireference methods. ORCA provides
ORCA (quantum chemistry program)
ORCA_(quantum_chemistry_program)
Aspect of computational chemistry
review of methods for the calculation of solution free energies and the modelling of systems in solution" (PDF). Physical Chemistry Chemical Physics. 17 (9):
Water_model
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COMPUTATIONAL CHEMICAL-METHODS-IN-SOLID-STATE-PHYSICS
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COMPUTATIONAL CHEMICAL-METHODS-IN-SOLID-STATE-PHYSICS
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