Articles

UofT Libraries is getting a new library services platform in January 2021.
Learn more about the change.

Search Articles

Advanced search
Help

Catalogue

Articles

Databases

X
Search Filters
Format Format
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
science & technology (29) 29
physical sciences (25) 25
chemistry (22) 22
physics (16) 16
density functional theory (14) 14
chemistry, physical (12) 12
technology (12) 12
inverse (10) 10
materials science (10) 10
physics, atomic, molecular & chemical (7) 7
chemistry, multidisciplinary (6) 6
materials science, multidisciplinary (6) 6
mathematics (6) 6
electronic structure (5) 5
inverse problems (5) 5
mathematical analysis (5) 5
mathematics, interdisciplinary applications (5) 5
physics, condensed matter (5) 5
quantum science & technology (5) 5
inverse design (4) 4
physics - chemical physics (4) 4
physics, applied (4) 4
approximation (3) 3
bonding (3) 3
computer science (3) 3
exact sciences and technology (3) 3
first principles (3) 3
hartree-fock (3) 3
mathematical models (3) 3
optimization (3) 3
physics - computational physics (3) 3
quantum chemistry (3) 3
science & technology - other topics (3) 3
affinity (2) 2
algorithms (2) 2
analysis (2) 2
biotechnology (2) 2
carbenes (2) 2
catalysis (2) 2
chemical properties (2) 2
cobalt (2) 2
computer science, interdisciplinary applications (2) 2
computer simulation (2) 2
condensed matter - materials science (2) 2
condensed matter: electronic structure, electrical, magnetic, and optical properties (2) 2
coordination compounds (2) 2
cross-disciplinary physics: materials science; rheology (2) 2
density functionals (2) 2
electrons (2) 2
energy & fuels (2) 2
excitation (2) 2
inverse cholesky decomposition (2) 2
inverse quantum chemistry (2) 2
ligands (2) 2
mathematics and computing (2) 2
nanoscience & nanotechnology (2) 2
nanostructure (2) 2
organic chemistry (2) 2
oxidation (2) 2
photovoltaic cells (2) 2
photovoltaics (2) 2
pyridine (2) 2
quantum mechanics (2) 2
quantum theory (2) 2
solar cells (2) 2
solar energy (2) 2
sparse matrix (2) 2
spectroscopy (2) 2
symmetric matrix square (2) 2
synthesis (2) 2
telomerase (2) 2
teoretisk kemi (2) 2
theoretical chemistry (2) 2
thin films (2) 2
uran (2) 2
uranium (2) 2
104 carbon and related materials (1) 1
20 organic and soft materials (colloids (1) 1
202 dielectrics (1) 1
202 dielectrics / piezoelectrics / insulators (1) 1
401 1st principle calculations (1) 1
502 electron spectroscopy (1) 1
ab initio (1) 1
ab-initio study (1) 1
ab-initio-methode (1) 1
absorption (1) 1
acides de lewis (1) 1
affinität (1) 1
algebra (1) 1
alkynes (1) 1
aluminum oxide (1) 1
analyse de liaison (1) 1
analytical chemistry (1) 1
anisotropy (1) 1
annealing (1) 1
antiferromagnet (1) 1
approximate inverse preconditioners (1) 1
artificial intelligence (1) 1
artificial neural networks (1) 1
asymmetry (1) 1
more...
Language Language
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


1. Full Text Improvement of functionals in density functional theory by the inverse Kohn-Sham method and density functional perturbation theory
by Naito, Tomoya and Ohashi, Daisuke and Liang, Haozhao
Journal of physics. B, Atomic, molecular, and optical physics, ISSN 0953-4075, 11/2019, Volume 52, Issue 24, p. 245003
inverse Kohn-Sham method | density functional perturbation theory | density functional theory | noble-gas atoms | Optics | Physical Sciences | Physics, Atomic, Molecular & Chemical | Physics | Science & Technology
Journal Article
Details down arrow
Digital rights down arrow
loading Loading Rights
2. Full Text Elliptic preconditioner for accelerating the self-consistent field iteration in kohn-sham density functional theory
by Lin, Lin and Yang, Chao and Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
SIAM Journal on Scientific Computing, ISSN 1064-8275, 2013, Volume 35, Issue 5, pp. S277 - S298
Kohn-sham density functional theory | Elliptic preconditioner | Self-consistent field iteration | Fixed point iteration | Physical Sciences | Mathematics | Mathematics, Applied | Science & Technology | Construction | Approximation | Mathematical analysis | Density functional theory | Inverse | Iterative methods | Jacobians | Convergence | MATHEMATICS AND COMPUTING | fixed point iteration | elliptic preconditioner | Kohn-Sham density functional theory | self consistent field iteration
Journal Article
Details down arrow
Digital rights down arrow
loading Loading Rights
3. Full Text A hierarchic sparse matrix data structure for large‐scale Hartree‐Fock/Kohn‐Sham calculations
by Rubensson, Emanuel H and Rudberg, Elias and Sałek, Paweł
Journal of computational chemistry, ISSN 0192-8651, 12/2007, Volume 28, Issue 16, pp. 2531 - 2537
sparse matrix | inverse Cholesky decomposition | C++ templates | symmetric matrix square | Hartree‐Fock | Density Functional Theory | Symmetric matrix square | Inverse cholesky decomposition | Sparse matrix | Density functional theory | Hartree-fock | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Analytical chemistry | Matrix | Algorithms | Carbon | Nanotubes
Journal Article
Details down arrow
Digital rights down arrow
loading Loading Rights
4. Full Text Inverting the external‐potential‐to‐electron density map in systems of electrons by minimization of a least‐squares fit functional for analytic potentials
by Pérez‐Jordá, José M
International journal of quantum chemistry, ISSN 0020-7608, 01/2020, Volume 120, Issue 1, p. n/a
density‐functional theory | potential‐to‐density map | Hohenberg–Kohn theorem | inverse problems | Kohn–Sham effective potential | Mathematics, Interdisciplinary Applications | Quantum Science & Technology | Physical Sciences | Chemistry | Mathematics | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Conjugate gradient method | Organic chemistry | Helium atoms | Quantum chemistry | Direct reduction | Excitation | Electron density
Journal Article
Details down arrow
Digital rights down arrow
loading Loading Rights
5. Full Text A hierarchic sparse matrix data structure for large-scale Hartree-Fock/Kohn-Sham calculations
by Rubensson, Emanuel H and Rudberg, Elias and Salek, Pawel
2007, Volume 28, Issue 16
Hartree-Fock | approximate inverse preconditioners | C plus plus templates | conjugate-gradient method | inverse Cholesky decomposition | Chemical Sciences | atoms | search | Chemistry | Naturvetenskap | diagonalization | Theoretical Chemistry | Kemi | symmetric matrix square | purification | Density Functional Theory | sparse matrix | electronic-structure calculations | Natural Sciences | Teoretisk kemi | consistent-field theory | density-matrix
Publication
Details down arrow
Digital rights down arrow
loading Loading Rights
6. Full Text Numerical methods for the inverse problem of density functional theory
by Jensen, Daniel S and Wasserman, Adam and Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
International journal of quantum chemistry, ISSN 0020-7608, 01/2018, Volume 118, Issue 1, pp. e25425 - n/a
density functional theory | inverse problems | PDE‐constrained optimization | PDE-constrained optimization | Mathematics, Interdisciplinary Applications | Quantum Science & Technology | Physical Sciences | Chemistry | Mathematics | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Density functionals | Analysis | Methods | Numerical analysis | Error analysis | Inverse problems | Partial differential equations | Numerical methods | Density functional theory | Mathematical models | MATHEMATICS AND COMPUTING
Journal Article
Details down arrow
Digital rights down arrow
loading Loading Rights
7. Full Text Numerical density-to-potential inversions in time-dependent density functional theory
by Jensen, Daniel S and Wasserman, Adam
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 8/2016, Volume 18, Issue 31, pp. 2179 - 2191
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Artifacts | Time dependence | Inverse problems | Inversions | Density functional theory | Mathematical models | Boundaries | Optimization
Journal Article
Details down arrow
Digital rights down arrow
loading Loading Rights
8. Full Text Ab initio materials design using conformational space annealing and its application to searching for direct band gap silicon crystals
by Lee, In-Ho and Oh, Young Jun and Kim, Sunghyun and Lee, Jooyoung and Chang, K.J
Computer physics communications, ISSN 0010-4655, 06/2016, Volume 203, pp. 110 - 121
Conformational space annealing | Inverse materials design | Global optimization | Physical Sciences | Computer Science, Interdisciplinary Applications | Technology | Physics, Mathematical | Computer Science | Physics | Science & Technology | Annealing | Optical properties | Silicon | Search methods | Searching | Crystals | Computational efficiency | Computing time | Computer programs
Journal Article
Details down arrow
Digital rights down arrow
loading Loading Rights
9. Full Text Materials design and discovery: Potential for application to soiling mitigation in photovoltaic systems
by Brito, Pedro P and Diniz, Antonia Sonia A.C and Kazmerski, Lawrence L
Solar energy, ISSN 0038-092X, 05/2019, Volume 183, pp. 791 - 804
Materials design | Efficiency | Functionalities | Solar energy | Soiling | Inverse design | Coatings | Technology | Energy & Fuels | Science & Technology | Solar cells | Mechanical cleaning | First principles | Modules | Particulates | Materials science | Durability | Photons | Soil surfaces | Mitigation | Design | Soils | Photovoltaic cells | Reliability analysis | Viability | Photovoltaics | System effectiveness
Journal Article
Details down arrow
Digital rights down arrow
loading Loading Rights
10. Full Text First-principles calculations of the band ordering conversion in the LaxSc2−xRuPb compounds
by Khirat, M and Lazab, M and Bettahar, N and Rached, D
Solid state communications, ISSN 0038-1098, 08/2018, Volume 276, pp. 14 - 18
Topological insulators | Electronic structure | Inverse Heusler | Physics, Condensed Matter | Physical Sciences | Physics | Science & Technology
Journal Article
Details down arrow
Digital rights down arrow
loading Loading Rights
11. Full Text Phase stability of chromium based compensated ferrimagnets with inverse Heusler structure
by Meinert, Markus and Geisler, Manuel P
Journal of magnetism and magnetic materials, ISSN 0304-8853, 09/2013, Volume 341, pp. 72 - 74
Heusler compound | Half metal | Spin electronics | Antiferromagnet | Compound synthesis | Computational materials science | Physical Sciences | Materials Science | Technology | Materials Science, Multidisciplinary | Physics, Condensed Matter | Physics | Science & Technology | Magnetic properties and materials | Other ferromagnetic metals and alloys | Condensed matter: electronic structure, electrical, magnetic, and optical properties | Studies of specific magnetic materials | Exact sciences and technology | Ferroalloys | Chromium | Density functionals | Specific gravity | Polarization | Constituents | Chromium compounds | Phase stability | Inverse | Decomposition | Ferrimagnets | Physics - Materials Science
Journal Article
Details down arrow
Digital rights down arrow
loading Loading Rights