C J Cramer, Essentials of computational chemistry: theories and models (Wiley, 2004), 2nd ed – library, ebook, google
F Jensen, Introduction to computational chemistry (Wiley, 2007), 2nd ed – library, ebook, google
A Szabo, N S Ostlund, Modern quantum chemistry: Introduction to advanced electronic structure theory (Dover Pub, 1996) – library, google
F Giustino, Materials Modelling using Density Functional Theory (OUP, 2014) – google
D Sholl, J Steckel, Density functional theory: A practical introduction (Wiley, 2009) – google
R M Martin, Electronic structure: Basic theory and practical methods (CUP, 2020), 2ed – library(1ed), ebook(1ed), google
R A Evarestov, Quantum chemistry of solids: LCAO treatment of crystals and nanostructures (Springer, 2012), 2ed – library, ebook, google
Handbook of Computational Chemistry, ed J Leszczynski (Springer, 2017), 2ed
Encyclopedia of Computational Chemistry, ed P von Rague Schleyer (Wiley, 1998)
L Piela, Ideas of Quantum Chemistry (Elsevier, 2013) 2ed – google
P W Atkins, R S Friedman, Molecular quantum mechanics (OUP, 2011), 5ed – google
J H Jensen, Molecular Modeling Basics (CRC, 2010) – google
T Heine, J Joswig, A Gelessus, Computational Chemistry Workbook (Wiley, 2009) – google
I N Levine, Quantum chemistry (Prentice Hall, 2009), 6ed – google
A Hinchliffe, Molecular Modelling for Beginners (Wiley, 2008), 2ed google
J P Lowe, K A Peterson, Quantum chemistry (Elsevier, 2006), 3ed – google
W J Hehre, A Guide to Molecular Mechanics and Quantum Chemical Calculations (Wavefunction, 2003) – Spartan
D Young, Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems (Wiley, 2001) – google
T Helgaker, P Jorgensen, J Olsen, Molecular electronic-structure theory (Wiley, 2000)
K Ohno, K Esfarjani, Y Kawazoe, Computational materials science (Springer, 1999) – google
J B Foresman, A Frisch, Exploring chemistry with electronic structure methods (Gaussian, 1996), 2ed – library, website
Other textbooks and handbooks from here
Browsable and searchable library (look here for articles and here for books)
Gallery of crystal and molecular structures
Scientific software and related questions
per lecture
Inorganic crystal structure database (demo)
Crystallographic and Crystallochemical Database for Mineral and their Structural Analogues
American Mineralogist Crystal Structure Database
WebCSD (Cambridge Structural Database online) – commercial
NIST Computational chemistry comparison and benchmark database
Benchmark Energy and Geometry Database
Materials Project (MIT, LBNL)
aflowlib.org (Duke U)
Molecular Space (Harvard U) – conjugated polymers
Bilbao Crystallographic Server
Atomic Spectra Database (NIST)
Ландау Л Д, Лифшиц Е М, Теоретическая физика. Т. 3. Квантовая механика (Наука, 1989)
A.Z., Lecture Notes in Quantum Mechanics (preprint in Ukrainian, 2022)
Ландау Л Д, Лифшиц Е М, Теоретическая физика. Т. 5. Статистическая физика. Ч. 1 (Наука, 1995)
A.Z., Introductory Lecture Notes in Statistical Physics (preprint in Ukrainian, 2022)
W D Callister Jr, D G Rethwisch, Materials science and engineering (Wiley, 2014), 9ed
D G Pettifor, Bonding and structure of molecules and solids (Clarendon Press, Oxford, 1995)
T A Albright, J K Burdett, M-H Whangbo, Orbital interactions in chemistry (Wiley, 2013), 2ed
F Weinhold, C Landis, Valency and bonding: a natural bond orbital donor-acceptor perspective (CUP, 2005) – google
R Hoffmann, Solids and Surfaces: A Chemist's View of Bonding in Extended Structures (VCH, 1988)
I N Levine, Quantum chemistry (Pearson, 2013), 7ed
D A Papaconstantopoulos, Handbook of the band structure of elemental solids (Springer, 2015), 2ed
W A Harrison, Electronic structure and the properties of solids (Dover, 1989), 2ed – google
N W Ashcroft, N D Mermin, Solid state physics (Cengage Learning, 1976)
C Kittel, Introduction to Solid State Physics (Wiley, 2005), 8ed
M P Allen, D J Tildesley, Computer simulation of liquids (OUP, 1987)
G D Mahan, Many-particle physics (Plenum, 1990)
These handbooks should fully cover required background (if something is missing please let me know and I will add it). For a more comprehensive coverage see the list below:
Эллиот Дж, Добер П, Симметрия в физике (Мир, 1983)
J P Elliott, P G Dawber, Symmetry in physics (MacMillan, 1979, OUP, 1985)
Петрашень М И, Трифонов Е Д, Применение теории групп в квантовой механике (М., УРСС, 2002)
Аминов Л К, Теория симметрии (M., ИКИ, 2002)
F A Cotton, Chemical applications of group theory (Wiley, 1990) 3ed
International Tables for Crystallography. Vol. A. Space Group Symmetry (Kluwer, 2005)
Хорн Р, Джонсон Ч, Матричный анализ (Мир, 1989)
R A Horn, C R Johnson, Matrix analysis (CUP, 1985)
S I Hayek, Advanced mathematical methods in science and engineering (Dekker, 2001)
Рихтмайер Р, Принципы современной математической физики (Мир, 1984)
Рид М, Саймон Б, Методы современной математической физики (Мир, 1977, 1978, 1982)
Bender C M, Orszag S A, Advanced mathematical methods for scientists and engineers (McGraw-Hill, 1978)
Метьюз Дж, Уокер Р, Математические методы физики (Мир, 1972)
Уиттекер Э Т, Ватсон Дж Н, Курс современного анализа (М., Физматгиз, 1963)
Морс Ф М, Фешбах Г, Методы теоретической физики (М., ИЛ, 1958)
P M Morse, H Feshbach, Methods of theoretical physics (McGraw-Hill, 1953)