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searching for PSI (computational chemistry) 63 found (75 total)

alternate case: pSI (computational chemistry)

Slater determinant (2,505 words) [view diff] no match in snippet view article find links to article

=\langle \psi _{1}\psi _{2}|{\frac {e^{2}}{r_{12}}}|\psi _{1}\psi _{2}\rangle -\langle \psi _{1}\psi _{2}|{\frac {e^{2}}{r_{12}}}|\psi _{2}\psi _{1}\rangle

Basis set (chemistry) (4,947 words) [view diff] no match in snippet view article

In theoretical and computational chemistry, a basis set is a set of functions (called basis functions) that is used to represent the electronic wave function

Hamiltonian (quantum mechanics) (4,903 words) [view diff] no match in snippet view article

_{-\infty }^{+\infty }\psi ^{*}\left({\frac {d^{2}\psi }{dx^{2}}}\right)\,dx\\&=-{\frac {\hbar ^{2}}{2m}}\left({\left[\psi '(x)\psi ^{*}(x)\right]_{-\infty

Variational method (quantum mechanics) (2,033 words) [view diff] no match in snippet view article

\left|\psi \right\rangle =\left|\psi _{\text{test}}\right\rangle -\left\langle \psi _{\mathrm {gr} }|\psi _{\text{test}}\right\rangle \left|\psi

Projector augmented wave method (1,149 words) [view diff] no match in snippet view article find links to article

|{\tilde {\Psi }}\rangle } to the all-electron wavefunction | Ψ ⟩ {\displaystyle |\Psi \rangle } : | Ψ ⟩ = T | Ψ ~ ⟩ {\displaystyle |\Psi \rangle ={\mathcal

Slater–Condon rules (1,239 words) [view diff] no match in snippet view article find links to article

Within computational chemistry, the Slater–Condon rules express integrals of one- and two-body operators over wavefunctions constructed as Slater determinants

Diffusion Monte Carlo (1,168 words) [view diff] no match in snippet view article find links to article

{\displaystyle i{\frac {\partial \Psi (x,t)}{\partial t}}=-{\frac {1}{2}}{\frac {\partial ^{2}\Psi (x,t)}{\partial x^{2}}}+V(x)\Psi (x,t).} We can condense the

Hartree equation (2,264 words) [view diff] no match in snippet view article find links to article

p ) {\displaystyle \psi _{\alpha }(\mathbf {x} _{1}),\psi _{\beta }(\mathbf {x} _{2}),\psi _{\gamma }(\mathbf {x} _{3}),...,\psi _{\pi }(\mathbf {x} _{p})}

Møller–Plesset perturbation theory (2,870 words) [view diff] no match in snippet view article find links to article

chemistry post-Hartree–Fock ab initio methods in the field of computational chemistry. It improves on the Hartree–Fock method by adding electron correlation

Molecular orbital (4,390 words) [view diff] no match in snippet view article find links to article

through molecular orbital theory. Most present-day methods in computational chemistry begin by calculating the MOs of the system. A molecular orbital

Time-dependent density functional theory (2,495 words) [view diff] no match in snippet view article find links to article

{\displaystyle {\hat {H}}(t)|\Psi (t)\rangle =i\hbar {\frac {\partial }{\partial t}}|\Psi (t)\rangle ,\ \ \ |\Psi (0)\rangle =|\Psi \rangle .} Employing the

Coupled cluster (4,353 words) [view diff] no match in snippet view article find links to article

post-Hartree–Fock ab initio quantum chemistry methods in the field of computational chemistry, but it is also used in nuclear physics. Coupled cluster essentially

N-electron valence state perturbation theory (3,299 words) [view diff] no match in snippet view article find links to article

multipartitioning technique from Zaitsevskii and Malrieu. Let Ψ m ( 0 ) {\displaystyle \Psi _{m}^{(0)}} be a zero-order CASCI wavefunction, defined as a linear combination

Spin contamination (2,160 words) [view diff] no match in snippet view article find links to article

In computational chemistry, spin contamination is the artificial mixing of different electronic spin-states. This can occur when an approximate orbital-based

Dihedral angle (2,634 words) [view diff] no match in snippet view article find links to article

consecutive dihedral angles and bond lengths. However, some types of computational chemistry instead use cartesian coordinates. In computational structure optimization

Cubic harmonic (2,025 words) [view diff] no match in snippet view article find links to article

In fields like computational chemistry and solid-state and condensed matter physics the so-called atomic orbitals, or spin-orbitals, as they appear in

Perturbation theory (2,933 words) [view diff] no match in snippet view article find links to article

{\displaystyle \ {\frac {\ \psi _{n}V\phi _{m}\ }{\ (\omega _{n}-\omega _{m})\ }}\ } where ψ n , {\displaystyle \ \psi _{n}\ ,} V , {\displaystyle

Implicit solvation (4,489 words) [view diff] no match in snippet view article find links to article

equation with the specialized computer chip MD-GRAPE-2". Journal of Computational Chemistry. 26 (11): 1148–54. doi:10.1002/jcc.20250. PMID 15942918. S2CID 19378083

Density functional theory (10,545 words) [view diff] no match in snippet view article find links to article

available in condensed-matter physics, computational physics, and computational chemistry. DFT has been very popular for calculations in solid-state physics

Energy level (2,831 words) [view diff] no match in snippet view article find links to article

states in the crystal. Perturbation theory (quantum mechanics) Computational chemistry Re: Why do electron shells have set limits ? madsci.org, 17 March

Hartree–Fock method (4,657 words) [view diff] no match in snippet view article find links to article

ISBN 0-205-12770-3. Cramer, Christopher J. (2002). Essentials of Computational Chemistry. Chichester: John Wiley & Sons, Ltd. pp. 153–189. ISBN 0-471-48552-7

FHI-aims (960 words) [view diff] no match in snippet view article find links to article

{\displaystyle \psi _{i}(r)} into a set of basis functions { ϕ j ( r ) } {\displaystyle \{\phi _{j}(r)\}} ψ i ( r ) = ∑ j C i j ϕ j ( r ) . {\displaystyle \psi _{i}(r)=\sum

Multi-configurational self-consistent field (1,118 words) [view diff] no match in snippet view article find links to article

124–129. ISBN 0-19-855145-2. Jensen, Frank (2007). Introduction to Computational Chemistry. Chichester, England: John Wiley and Sons. pp. 133–158. ISBN 978-0-470-01187-4

Quantum computational chemistry (3,340 words) [view diff] no match in snippet view article find links to article

Quantum computational chemistry is an emerging field that exploits quantum computing to simulate chemical systems. Despite quantum mechanics' foundational

Koopmans' theorem (2,894 words) [view diff] no match in snippet view article find links to article

ISBN 978-0-02-949710-4. Jensen, Frank (1990). Introduction to Computational Chemistry. Wiley. pp. 64–65. ISBN 978-0-471-98425-2. Sauer, Joachim; Jung

Natural resonance theory (3,001 words) [view diff] no match in snippet view article find links to article

In computational chemistry, natural resonance theory (NRT) is an iterative, variational functional embedded into the natural bond orbital (NBO) program

Electron hole (1,956 words) [view diff] no match in snippet view article find links to article

in Auger electron spectroscopy (and other x-ray techniques), in computational chemistry, and to explain the low electron-electron scattering-rate in crystals

Newton-X (2,241 words) [view diff] no match in snippet view article find links to article

interfaced to a number of electronic structure programs available for computational chemistry, including Gaussian, Turbomole, Gamess, and Columbus. Its modular

Linearized augmented-plane-wave method (5,829 words) [view diff] no match in snippet view article find links to article

{r} )\right]\left|\Psi _{j}^{\mathbf {k} }(\mathbf {r} )\right\rangle =\epsilon _{j}^{\mathbf {k} }\left|\Psi _{j}^{\mathbf {k} }(\mathbf {r}

Molecular dynamics (9,834 words) [view diff] no match in snippet view article find links to article

OpenCL allows cross-platform GPU acceleration. Molecular modeling Computational chemistry Force field (chemistry) Comparison of force field implementations

Brillouin's theorem (1,076 words) [view diff] no match in snippet view article find links to article

must be zero. ⟨ ψ 0 | H ^ | ψ a r ⟩ = 0 {\displaystyle \langle \psi _{0}|{\hat {H}}|\psi _{a}^{r}\rangle =0} This theorem is important in constructing a

Hellmann–Feynman theorem (2,775 words) [view diff] no match in snippet view article find links to article

{\displaystyle |\psi _{\lambda }\rangle } , i.e. H ^ λ | ψ λ ⟩ = E λ | ψ λ ⟩ {\displaystyle {\hat {H}}_{\lambda }|\psi _{\lambda }\rangle =E_{\lambda }|\psi _{\lambda

Hybrid functional (1,570 words) [view diff] no match in snippet view article find links to article

1021/j100096a001. S2CID 97035345. C. J. Cramer (2004). "Essentials of Computational Chemistry: Theories and Models, 2nd Edition | Wiley". Wiley.com. Retrieved

Wannier function (2,047 words) [view diff] no match in snippet view article find links to article

Properties of Crystalline Materials (Proceedings of the IV School of Computational Chemistry of the Italian Chemical Society ed.). Springer. p. 282. ISBN 978-3-540-61645-0

Angular momentum diagrams (quantum mechanics) (1,683 words) [view diff] no match in snippet view article

Electronic Structure Theory: Part 2. Applications. Theoretical and Computational Chemistry. Vol. 14. Elsevier. p. 97. ISBN 978-0-08-054047-4. M. Barysz; Y

T-symmetry (4,234 words) [view diff] no match in snippet view article find links to article

terms of a modern formulation of classical mechanics". Journal of Computational Chemistry. 17 (13): 1564–1570. doi:10.1002/(SICI)1096-987X(199610)17:13<1564::AID-JCC8>3

Born–Oppenheimer approximation (5,075 words) [view diff] no match in snippet view article find links to article

{\displaystyle n^{2}} , and more approximations are applied in computational chemistry to further reduce the number of variables and dimensions. The slope

Relativistic quantum mechanics (10,055 words) [view diff] no match in snippet view article find links to article

}{2m}}\left(\psi ^{*}\nabla \psi -\psi \nabla \psi ^{*}\right)\quad \rightleftharpoons \quad J^{\mu }={\frac {i\hbar }{2m}}(\psi ^{*}\partial ^{\mu }\psi -\psi \partial

Change of basis (3,077 words) [view diff] no match in snippet view article find links to article

of change of basis. Chirgwin-Coulson weights — application in computational chemistry Although a basis is generally defined as a set of vectors (for

Many-body problem (623 words) [view diff] no match in snippet view article find links to article

Bose–Einstein condensation and Superfluids Quantum chemistry (computational chemistry, molecular physics) Atomic physics Molecular physics Nuclear physics

Configuration interaction (841 words) [view diff] no match in snippet view article find links to article

computer programs Cramer, Christopher J. (2002). Essentials of Computational Chemistry. Chichester: John Wiley & Sons, Ltd. pp. 191–232. ISBN 0-471-48552-7

Configuration state function (1,696 words) [view diff] no match in snippet view article find links to article

in the form Ψ = ∑ k c k ψ k {\displaystyle \Psi =\sum _{k}c_{k}\psi _{k}} where ψ k {\displaystyle \psi _{k}} denotes the set of CSFs. The coefficients

Geometric phase (4,014 words) [view diff] no match in snippet view article find links to article

Properties of Crystalline Materials (Proceedings of the IV School of Computational Chemistry of the Italian Chemical Society ed.). Springer. p. 282. ISBN 978-3-540-61645-0

Molecular orbital theory (2,943 words) [view diff] no match in snippet view article find links to article

contribution as a linear combination of atomic orbitals is used in computational chemistry. An additional unitary transformation can be applied on the system

Quantum entanglement (12,919 words) [view diff] no match in snippet view article find links to article

record distance". 14 June 2017. Frank Jensen: Introduction to Computational Chemistry. Wiley, 2007, ISBN 978-0-470-01187-4. "Quantum entanglement realized

STO-nG basis sets (671 words) [view diff] no match in snippet view article find links to article

1999. pg 294. Molecular Modelling, Andrew R. Leach, Longman, 1996. pg 68 – 73. Computational Chemistry, David Young, Wiley-Interscience, 2001. pg 86.

Physical organic chemistry (5,580 words) [view diff] no match in snippet view article find links to article

statistical thermodynamic calculations, quantum mechanical theory and computational chemistry, as well as experimental spectroscopy (e.g., NMR), spectrometry

Circular dichroism (4,004 words) [view diff] no match in snippet view article find links to article

structure with circular dichroism and a neural network". Journal of Computational Chemistry. 34 (32): 2774–86. doi:10.1002/jcc.23456. PMID 24122928. S2CID 19685126

Molecular Hamiltonian (5,144 words) [view diff] no match in snippet view article find links to article

and the associated Schrödinger equation play a central role in computational chemistry and physics for computing properties of molecules and aggregates

Vibronic coupling (2,670 words) [view diff] no match in snippet view article find links to article

Couplings". In Paul von Ragué Schleyer; et al. (eds.). Encyclopedia of Computational Chemistry. Chichester: Wiley. doi:10.1002/0470845015.cna007. ISBN 978-0-471-96588-6

Chirgwin–Coulson weights (5,659 words) [view diff] no match in snippet view article find links to article

{\displaystyle S_{ij}} , between two wave functions Ψ i , Ψ j {\displaystyle \Psi _{i},\Psi _{j}} would be 1 for i = j {\displaystyle i=j} and 0 for i ≠ j {\displaystyle

Molecule (3,697 words) [view diff] no match in snippet view article find links to article

complicated molecules became possible and are one of the main aspects of computational chemistry. When trying to define rigorously whether an arrangement of atoms

Neuroscience (8,048 words) [view diff] no match in snippet view article find links to article

structure-property of nanoneedles: A journey toward nanomedicine". Journal of Computational Chemistry. 30 (2): 275–284. doi:10.1002/jcc.21041. PMID 18615420. S2CID 2304139

Surface hopping (2,438 words) [view diff] no match in snippet view article find links to article

agreement with the formally exact hierarchical equations of motion. Computational chemistry Molecular dynamics Path integral molecular dynamics Quantum chemistry

Timeline of chemistry (7,440 words) [view diff] no match in snippet view article find links to article

1970 John Pople develops the Gaussian program greatly easing computational chemistry calculations. 1971 Yves Chauvin offered an explanation of the reaction

Columbia University (19,528 words) [view diff] no match in snippet view article find links to article

messaging and whiteboarding), pharmacopeia, Macromodel (software for computational chemistry), a new and better recipe for glass concrete, Blue LEDs, and Beamprop

Flerovium (12,013 words) [view diff] no match in snippet view article find links to article

Relativistic Methods for Chemists. Challenges and Advances in Computational Chemistry and Physics. Vol. 10. pp. 63–97. doi:10.1007/978-1-4020-9975-5_2

Bulletproof vest (11,151 words) [view diff] no match in snippet view article find links to article

"super-fibers" development program. The Teijin emphasis appears to be on computational chemistry to define a solution to high tenacity without environmental weakness

G protein-coupled receptor (9,384 words) [view diff] no match in snippet view article find links to article

predicting G-protein-coupled receptor functional classes". Journal of Computational Chemistry. 30 (9): 1414–23. doi:10.1002/jcc.21163. PMID 19037861. S2CID 813484

Topological data analysis (11,259 words) [view diff] no match in snippet view article find links to article

the quantitative prediction of fullerene stability". Journal of Computational Chemistry. 36 (6): 408–422. doi:10.1002/jcc.23816. ISSN 1096-987X. PMC 4324100

History of chemistry (19,189 words) [view diff] no match in snippet view article find links to article

1970, John Pople developed the Gaussian program greatly easing computational chemistry calculations. In 1971, Yves Chauvin offered an explanation of the

20th century in science (9,743 words) [view diff] no match in snippet view article find links to article

1970, John Pople developed the Gaussian program greatly easing computational chemistry calculations. In 1971, Yves Chauvin offered an explanation of the

List of protein subcellular localization prediction tools (5,139 words) [view diff] no match in snippet view article find links to article

transmembrane beta-strand segments in outer membrane proteins". Journal of Computational Chemistry. 25 (5): 762–7. doi:10.1002/jcc.10386. PMID 14978719. S2CID 3486330