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Computational quantum mechanical modelling method to investigate electronic structure
Density functional theory (DFT) is a computational quantum mechanical modeling method used in physics, chemistry and materials science to investigate
Density_functional_theory
Quantum-mechanical framework for simulating molecules and solids
Time-dependent density-functional theory (TDDFT) is a quantum mechanical theory used in physics and chemistry to investigate the properties and dynamics
Time-dependent density functional theory
Time-dependent_density_functional_theory
Scientific theory
orbital-free density functional theory (OFDFT) is a quantum mechanical approach to electronic structure determination which is based on functionals of the electronic
Orbital-free density functional theory
Orbital-free_density_functional_theory
Chemistry based on quantum physics
variety of approaches are used, including semi-empirical methods, density functional theory, Hartree–Fock calculations, quantum Monte Carlo methods, and coupled
Quantum_chemistry
Describes the range of energies of an electron within the solid
calculated using density-functional theory (DFT), which is not a model but rather a theory, i.e., a microscopic first-principles theory of condensed matter
Electronic_band_structure
Amsterdam Density Functional (ADF) is a program for first-principles electronic structure calculations using density functional theory (DFT). ADF was first
Amsterdam_Density_Functional
applicable to unrestricted Møller–Plesset perturbation theory. Although many density functional theory (DFT) codes simply calculate spin-contamination using
Spin_contamination
Physical property that measures stiffness of material
while the inverse quantity is referred to as elastic modulus. Density functional theory (DFT) provides reliable methods for determining several forms
Elastic_modulus
Lattice density functional theory (LDFT) is a statistical theory used in physics and thermodynamics to model a variety of physical phenomena with simple
Lattice density functional theory
Lattice_density_functional_theory
Theorem in quantum mechanics
electron correlation. A similar theorem (Janak's theorem) exists in density functional theory (DFT) for relating the exact first vertical ionization energy
Koopmans'_theorem
Method for describing the electronic structure of molecules using quantum mechanics
applying the density functional theory (DFT) or Hartree–Fock (HF) models to the Schrödinger equation. Molecular orbital theory and valence bond theory are the
Molecular_orbital_theory
Approximations in density functional theory
Hybrid functionals are a class of approximations to the exchange–correlation energy functional in density functional theory (DFT) that incorporate a portion
Hybrid_functionals
Approximation method in quantum physics
alternative to Hartree–Fock calculations used in some cases is density functional theory, which treats both exchange and correlation energies, albeit approximately
Hartree–Fock_method
Subfield of materials science
to its balance of computational cost and predictive capability density functional theory (DFT) has the most significant use in materials science. DFT most
Computational materials science
Computational_materials_science
Theoretical formalism in condensed matter physics
density functional theory (SCE DFT) approach, originally proposed by Michael Seidl in 1999, is a formulation of density functional theory (DFT)
Strictly-correlated-electrons density functional theory
Strictly-correlated-electrons_density_functional_theory
DFT methods developed by Donald Truhlar's research group
Minnesota Functionals (Myz) are a group of highly parameterized approximate exchange-correlation energy functionals in density functional theory (DFT). They
Minnesota_functionals
American physicist
fields of solid-state physics and quantum chemistry. His work on density functional theory has led to him being one of the world's most cited physicists
John_Perdew
Branch of chemistry
systems without doing experiments. Modern electronic structure theory and density functional theory has allowed researchers to discover and understand catalysts
Computational_chemistry
Approximations in density functional theory
Local-density approximations (LDA) are a class of approximations to the exchange–correlation (XC) energy functional in density functional theory (DFT)
Local-density_approximation
Method in ab initio Quantum Chemistry
what MP perturbation theory is in HF theory is Görling-Levy (GL) perturbation theory in Kohn-Sham (KS) density functional theory (DFT). Electron correlation
Møller–Plesset perturbation theory
Møller–Plesset_perturbation_theory
Probability density of electrons being somewhere
Conversely, the density determines the wave function modulo up to a phase factor, providing the formal foundation of density functional theory. According to
Electron_density
Dutch theoretical chemist
led to the development of the Amsterdam Density Functional. He worked extensively on density functional theory. Baerends was born on 17 September 1945
Evert_Jan_Baerends
Primitive quantum mechanical model of electronic structure
function theory as being formulated in terms of the electronic density alone and as such is viewed as a precursor to modern density functional theory. The
Thomas–Fermi_model
Function in computational chemistry
three-dimensional space. The Fukui function allows one to predict, using density functional theory, where the most electrophilic and nucleophilic sites of a molecule
Fukui_function
Schrödinger equation of a fictitious system of non-interacting particles
molecular scale. In physics and quantum chemistry, specifically density functional theory, the Kohn–Sham equation is the non-interacting Schrödinger equation
Kohn–Sham_equations
In quantum mechanics, specifically time-dependent density functional theory, the Runge–Gross theorem (RG theorem) shows that for a many-body system evolving
Runge–Gross_theorem
Quantum-mechanical framework for simulating molecules and solids
method (OEP) in Kohn-Sham (KS) density functional theory (DFT) is a method to determine the potentials as functional derivatives of the corresponding
Optimized effective potential method
Optimized_effective_potential_method
States of matter for water as a solid
ordering in ice VI was predicted several times; for example, density functional theory calculations predicted the phase transition temperature is 108
Phases_of_ice
Chinese-born American chemist (born 1961)
Duke University. His main contributions to chemistry include density functional theory development, and its applications to chemistry. Yang was born
Weitao_Yang
Hungarian-American physicist (1908–2003)
Teller made contributions to Thomas–Fermi theory, the precursor of density functional theory, a standard tool in the quantum mechanical treatment of complex
Edward_Teller
One of two foundational theories of quantum chemistry
In chemistry, valence bond (VB) theory is one of the two basic theories, along with molecular orbital (MO) theory, that were developed to use the methods
Valence_bond_theory
Method to determine the electronic structure of strongly correlated materials
electrons, which is used in density functional theory and usual band structure calculations, breaks down. Dynamical mean-field theory, a non-perturbative treatment
Dynamical_mean-field_theory
Set of functions used to represent the electronic wave function
represent the electronic wave function in the Hartree–Fock method or density-functional theory in order to turn the partial differential equations of the model
Basis_set_(chemistry)
Set of rules pertaining to pericyclic reactions
Woodward–Hoffmann rules have been reinterpreted using conceptual density functional theory (DFT). The key to the analysis is the dual descriptor function
Woodward–Hoffmann_rules
the University of Missouri. Vignale is known for his work on density functional theory - a theoretical approach to the quantum many-body problem - and
Giovanni_Vignale
In density functional theory (DFT), the Harris energy functional is a non-self-consistent approximation to the Kohn–Sham density functional theory. It
Harris_functional
Quantum-mechanical framework for simulating molecules and solids
perturbation theory (GLPT) in Kohn–Sham (KS) density functional theory (DFT) is the analogue to what Møller–Plesset perturbation theory (MPPT) is in Hartree–Fock
Görling–Levy perturbation theory
Görling–Levy_perturbation_theory
New Zealand chemist (born 1962)
theoretical and computational chemist known for his contribution to density functional theory (DFT). He is an early and main contributor to the computational
Peter_Gill_(chemist)
Software used for simulations and modeling in materials science
Gaussian-type orbital DFT for periodic systems Commercial DMol3 Density functional theory / quantum chemistry for molecules and materials Commercial FHI-aims
List of materials science software
List_of_materials_science_software
American physicist (1923–2016)
density functional theory, which made it possible to calculate quantum mechanical electronic structure by equations involving the electronic density (rather
Walter_Kohn
Type of material
being the nearly free electron model. Modern methods such as density functional theory are typically used. The elements which form metals usually form
Metal
Interatomic potentials constructed by machine learning programs
machine learning potentials promised to fill the gap between density functional theory, a highly accurate but computationally intensive modelling method
Machine-learned interatomic potential
Machine-learned_interatomic_potential
Computational chemistry software package
lab workstations, midsize clusters, and cloud computing and uses density functional and/or wave-function based approaches. It offers an integrated graphical
Q-Chem
Proposed superconducting material
of Lawrence Berkeley National Laboratory analyzed LK-99 with density functional theory (DFT), showing that its structure might have correlated isolated
LK-99
Electron densities of Coulomb potentials have cusps at the nucleus
density distribution. This is also known as E. Bright Wilson's argument within the framework of density functional theory (DFT). The electron density
Kato_theorem
Physical model of solid metals as electron gases
electronic density. This property lends it to a treatment within density functional theory; the formalism itself provides the basis for the local-density approximation
Jellium
Electronic structure imaging method
calculations. Quasiparticle interference can also be obtained fully from density functional theory calculations, where the defect is introduced into the calculation
Quasiparticle interference imaging
Quasiparticle_interference_imaging
Numerical technique
treating the Coulomb interaction in the Hartree–Fock method and density functional theory calculations in quantum chemistry. In its simplest form, the fast
Fast_multipole_method
Mathematical tool in quantum physics
vector. Atomic electron transition Density functional theory Green–Kubo relations Green's function (many-body theory) Lindblad equation Wigner quasi-probability
Density_matrix
Computational chemistry software package
total energy of the system is calculated at each time step using density functional theory (DFT), Hartree-Fock (HF), or other electronic structure calculation
Car–Parrinello molecular dynamics
Car–Parrinello_molecular_dynamics
Method of measuring the extent of spatial localization of an electron
are now mostly made using density functional theory (DFT), which directly calculates the electron density. This electron density is then analyzed using the
Electron localization function
Electron_localization_function
Simplified model in condensed matter physics
{\displaystyle U} , is applied in first principles based simulations using density functional theory (DFT). The inclusion of the Hubbard term in DFT simulations is
Hubbard_model
Canadian computational chemist
the Herzberg–Becke Chair at Dalhousie University. She works on density functional theory and intermolecular interactions. Johnson is from Ottawa, Canada
Erin_Johnson
Branch of chemistry
approximation schemes such as Hartree–Fock, post-Hartree–Fock, density functional theory, semiempirical methods (such as PM3) or force field methods. Molecular
Theoretical_chemistry
Basis sets used in quantum chemistry
molecular orbitals of chemical systems within Hartree-Fock theory or density functional theory. The basis functions are linear combinations of n {\displaystyle
STO-nG_basis_sets
(HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry
List of quantum chemistry and solid-state physics software
List_of_quantum_chemistry_and_solid-state_physics_software
The Density Functional Based Tight Binding method is an approximation to density functional theory, which reduces the Kohn-Sham equations to a form of
DFTB
Chemical compound
individual species present in the mixture have been calculated using density functional theory methods. (Solution-phase pKas of these species can, in principle
Fluoroantimonic_acid
Software for quantum chemistry methods
software under the GNU General Public License. It is based on density functional theory (DFT), plane wave basis sets, and pseudopotentials (both norm-conserving
Quantum_ESPRESSO
Branch of physics
proposed the density functional theory (DFT) which gave realistic descriptions for bulk and surface properties of metals. The density functional theory has been
Condensed_matter_physics
Probabilistic algorithms to simulate quantum many-body systems
many-body effects encoded in the wave function, going beyond mean-field theory. In particular, there exist numerically exact and polynomially-scaling algorithms
Quantum_Monte_Carlo
Open source software
Kohn-Sham equations. Various levels of density functional theory approximations can be used, including the local-density approximation (LDA), the generalized
Qbox
calculations (Hartree–Fock or density functional theory) due to the incompleteness of the basis set. A plane-wave density functional calculation on a crystal
Pulay_stress
transport under non-equilibrium (through TranSIESTA) Density functional Bogoliubov-de Gennes theory for superconductors SIESTA's main strengths are: Flexible
SIESTA_(computer_program)
American chemistry researcher
of quantum mechanics, particularly in developing and advancing density functional theory (DFT). He holds joint appointments as a distinguished professor
Kieron_Burke
Lieb and Stephen Oxford. The inequality is of importance for density functional theory and plays a role in the proof of stability of matter. In classical
Lieb–Oxford_inequality
Solid state physics calculation technique
pseudopotential and linear augmented-plane-wave methods, and allows for density functional theory calculations to be performed with greater computational efficiency
Projector augmented wave method
Projector_augmented_wave_method
Italian physicist (born 1945)
seminal 1985 paper, "Unified Approach for Molecular Dynamics and Density-Functional Theory". They have continued to receive awards for this breakthrough
Michele_Parrinello
Supposition or system of ideas intended to explain something
Reptation theory — Polymer field theory — Møller–Plesset perturbation theory — density functional theory — Frontier molecular orbital theory — Polyhedral
Theory
Quasi-Newton root-finding method for the multivariable case
for sparse Jacobian matrices. The Pulay approach, often used in density functional theory. A limited memory method by Srivastava for the root finding problem
Broyden's_method
Canadian quantum chemist (born 1953)
University, Canada. He was a leading researcher in the application of density functional theory (DFT) to molecules. Becke was born in Esslingen, Germany. He graduated
Axel_D._Becke
Chemical element with atomic number 118 (Og)
August 2017). "Central depression in nucleonic densities: Trend analysis in the nuclear density functional theory approach". Physical Review C. 96 (2) 024306
Oganesson
of experimental Raman spectra and first-principles modelling. Density functional theory calculations have been used to search for candidate atomic structures
Solid_hydrogen
Problem in physics and quantum mechanics
interaction Coupled cluster Various Monte-Carlo approaches Density functional theory Lattice gauge theory Matrix product state Neural network quantum states Numerical
Many-body_problem
Chemical element with atomic number 94 (Pu)
Anatoly V.; Kiselev, Yuri M. (July 21, 2013). "Relativistic density functional theory modeling of plutonium and americium higher oxide molecules". The
Plutonium
ABINIT implements density functional theory, using a plane wave basis set and pseudopotentials, to compute the electronic density and derived properties
ABINIT
American physicist (born 1938)
National Academy of Sciences in 1998. Sham is noted for his work on density functional theory (DFT) with Walter Kohn, which resulted in the Kohn–Sham equations
Lu_Jeu_Sham
Retarding force acting on charged particles due to interactions with matter
stopping using analytical models. Recently real-time Time-dependent density functional theory has been successfully used to accurately determine the electronic
Stopping power (particle radiation)
Stopping_power_(particle_radiation)
Functions for calculating potential energy
function was motivated from density-functional theory as the energy needed to 'embed' an atom into the electron density. However, many other potentials
Interatomic_potential
Vector field describing the density of electric dipole moments in a dielectric material
The current can be calculated in computer simulations (such as density functional theory); the formula for the integrated current turns out to be a type
Polarization_density
Method in quantum chemistry
reference states of molecules in cases where Hartree–Fock and density functional theory are not adequate (e.g., for molecular ground states which are
Multi-configurational self-consistent field
Multi-configurational_self-consistent_field
Combining multiple simulation methods
from density functional theory and zero-point energies, and two added higher level correction parameters. According to the developers, this theory gives
Quantum chemistry composite methods
Quantum_chemistry_composite_methods
Concept in physics
while at Bell Labs useful for describing silicon and germanium. Density functional theory Projector augmented wave method Marvin L. Cohen Alex Zunger Schwerdtfeger
Pseudopotential
How the term nonmetal is used in many disciplines
gap. As of 2024 it is more common to use an approach based upon density functional theory where the many-body terms are included. Rather than single electrons
Nonmetallic_material
Academic journal
ab initio quantum chemistry methods and semiempirical methods, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics
Journal of Computational Chemistry
Journal_of_Computational_Chemistry
Open-access material properties database
Berkeley, among other institutions, to run calculations using Density Functional Theory (DFT). Commonly computed values include enthalpy of formation
Materials_Project
Quantum chemistry software
package featuring a variety of methods including semi-empirical, density functional theory, many-body perturbation, coupled cluster, and multireference methods
ORCA (quantum chemistry program)
ORCA_(quantum_chemistry_program)
American physicist
mathematical foundations of condensed matter theory. He is best known for his work on Density Functional theory, specifically the constrained search approach
Mel_Levy
Chemical element with atomic number 104 (Rf)
2011). "Physical properties of the 6 d -series elements from density functional theory: Close similarity to lighter transition metals". Physical Review
Rutherfordium
Emirati chemist (1977 or 1978 – 2025)
Binding Kinetics of Arsenicals at the Organic–Hematite Interface \ Density functional theory calculations on the adsorption of monomethylarsonic acid onto
Hind_Al-Abadleh
DMol3 is a commercial (and academic) software package which uses density functional theory with a numerical radial function basis set to calculate the electronic
DMol3
Method in quantum chemistry
Seifert, Gotthard; Joswig, Jan-Ole (2012). "Density-functional tight binding—an approximate density-functional theory method". WIREs Computational Molecular
Semi-empirical quantum chemistry method
Semi-empirical_quantum_chemistry_method
Materials simulation software
materials science written in Fortran. It uses density functional theory and many-body perturbation theory to simulate chemical and physical properties
FHI-aims
Category of chemical elements
(2017). "Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory". The Journal of Physical Chemistry A
Nonmetal
Model of electronic band structures of solids
Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions". Journal of Chemical Theory and Computation. 15 (3): 1652–1671. Bibcode:2019JCTC
Tight_binding
Computational materials scientist and condensed-matter physicist
Nicola; Cococcioni, Matteo (2010). "Koopmans' condition for density-functional theory". Physical Review B. 82 (11) 115121. arXiv:1008.1934. Bibcode:2010PhRvB
Nicola_Marzari
Software for condensed matter physics
basic methodology is density functional theory (DFT), but the code also allows use of post-DFT corrections such as hybrid functionals mixing DFT and Hartree–Fock
Vienna Ab initio Simulation Package
Vienna_Ab_initio_Simulation_Package
for calculating energies and gradients at the Hartree–Fock and density functional theory (DFT) levels in several quantum chemical computational packages
Polarizable_continuum_model
Method in physics
augmented-plane-wave method (LAPW) is an implementation of Kohn-Sham density functional theory (DFT) adapted to the simulation of a wide range of properties
Linearized augmented-plane-wave method
Linearized_augmented-plane-wave_method
Type of chemical bond in metals
share their electrons, or (in the case of density functional theory) departs from the total electron density. The free-electron picture has, nevertheless
Metallic_bonding
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